#include <SpecSolution.h>

Inheritance diagram for SpecSolution:

Public Member Functions
	SpecSolution ()
	generic constructor.
virtual	~SpecSolution ()
	generic destructor.
int	getNspec (void)
	returns number of species
virtual const char *	getSpecName (int i)
	returns pointer to species name
virtual const char *	getSpecFormula (int i)
	returns pointer to species formula
virtual void	setTk (double ltk)
	set phase temperature in Kelvins
virtual void	setPa (double lpa)
	set phase pressure in Pascals
virtual void	setMoles (double m) throw (PhaseError *)
virtual void	setComps (double *lcomps)
virtual void	setSpecs (double *lspecs)
virtual void	setSpecsFull (double *lspecs)
	like setSpecs except all potential species are activated
virtual void	getSpecs (double *lspecs)
	Get phase species abundances in moles.
double	getGibbs ()
	Gibbs free energy at T,P,X.
virtual double	getMu0 (int ispec)
	standard-state chemical potential at T and P.
virtual double	getMu (int i)
	chemical potential of component in J/mole. Calls getCompMu()
virtual double	getCompMu (int i)
	chemical potential of component
virtual double	getSpecMu (int i)
	chemical potential of species
virtual double	getdMudX (int i, int j)
	dMu[i]/dX[j] for components.
virtual void	getd2Gdm2 (double **d2gdm2)
	get second derivative of G with respect to component vector.
virtual void	getd3Gdm3 (double ***d3Gdm3)
	third derivative of G with respect to composition. Not yet implemented.
double	getGmix ()
	mixing component of Gibbs free energy in Joules
virtual double	getEnthalpy ()
	enthalpy at T,P,X
virtual double	getHmix ()
	enthalpy of mixing in Joules
virtual double	getEntropy ()
	entropy at T,P,X
virtual void	getdSdm (double *dsdm)
	derivative of entropy with respect to mole vector
virtual void	getd2Sdm2 (double **d2sdm2)
	second derivative of entropy with respect to mole vector
virtual double	getSmix ()
	entropy of mixing in Joules/Kelvin
virtual double	getCp ()
	heat capacity.
virtual double	getdCpdT ()
	dCp/dT
virtual double	getVolume ()
	volume in cubic meters
virtual double	getVmix ()
	volume of mixing in cubic meters (Joules/Pascal)
virtual double	getdVdT ()
	dVdt in M^3/K
virtual void	supressSpecies (int i)
	suppress formation of species i. Cannot supress component.
virtual void	setSpeciateTolerance (double tol)
	Set fractional convergence tolerance for homogeneous equilibrium calculation.
virtual void	update ()
	Calculates homogenious equilibrium. Replaces dummy routine in Phase.
virtual double	getSpecCalcErr ()
	returns error in last homogenious speciation calculation (Joules)
virtual int	isUpdated ()
	returns boolean indicating if hom. eq. calculated for curr. conditions
virtual void	printAll ()
	prints most properties of phase
Public Attributes
int	verbose
	flag for verbose progress output during equilibration. 0 by default.
Protected Member Functions
virtual int	speciate ()
virtual int	speciate_function (double tol)
virtual void	init ()
	space allocation and variable initialization
virtual int	fillSpecs ()
	transfers comps to specs
virtual void	fillComps ()
	transfers specs to comps
virtual void	index ()
	index non-zero species
virtual void	getd2Gds2 (double **d2gds2)
virtual void	getd3Gds2dT (double **d3gds2dt)
	derivative of dmu/ds (d2G/ds2) with respect to T
virtual void	getd3Gds3 (double ***d3gds3)
virtual void	getdSds (double *dsds)
virtual void	getdVds (double *dsds)
virtual void	updateTransformKernel ()
virtual double	dmufunc (int m, int p, double *s)
Protected Attributes
int *	supressSpec
	nspec array of boolean to indicate species should be suppressed
int *	rdx
double *	mu
	species chemical potentials
double **	dmuds
	species hessian (indexed in reduced coordinates)
double **	K
double **	m1
	generic working space
double **	m2
double **	m3
double *	v1
double *	v2
double ***	mmm
double *	specs
	Vector of species moles.
double	specSum
	sum of species moles
double **	spstoich
	Species stoichiometries [nspec][ncomp].First ncomp rows MUST be identity.
double **	nu
	reaction stoich. matrix. Indexed on non-zero species and reactions
int	nuRank
	rank of nu matrix
double *	specCharge
	vector of species charges (NULL if no charge balance constraints)
Static Protected Attributes
static const int	TSUPRESS = 1
static const int	PSUPRESS = 2
static const int	SUPRESS = 4
Private Attributes
double	spectol
	tolerance for speciation
double *	rhs
	speciation variables and arrays
double *	psi
double *	b
double *	bm
double *	delta

Detailed Description

Generic class to deal with associated solutions. In generic case ideal mixing assumed. First ncomp species MUST correspond to components. nmoles is total of component moles. This will NOT correspond to sum of species moles. version 1.1 added RAND algorithm. Moved some stuff here from SpecSolNID. `version 1.33 added capability to handle charge balance constraints.

Author:: Victor Kress

Version:

Revision:: 1.35

Definition at line 24 of file SpecSolution.h.

Member Function Documentation

virtual double SpecSolution::dmufunc	(	int	m,
		int	p,
		double *	s
	)			`[protected, virtual]`

function that returns dmu[m]/dx[p] for species. Maintained as separate function (not incorporated in d2Gds2()) because flexibility required for speciation calculations. DEPRECATED! Do not use in new applications.

Parameters:

	m	species number
	p	species number
	s	species moles

Reimplemented in DMWvapor, and SpecSolNID.

virtual void SpecSolution::getd2Gds2 ( double ** d2gds2 ) [protected, virtual]

returns current d2G/ds2 at constant xi, where s is species vector. Reduced coordinates.

Reimplemented in SpecSolNID.

virtual void SpecSolution::getd3Gds3 ( double *** d3gds3 ) [protected, virtual]

returns current d3G/ds3 at constant xi, where s is species vector. Reduced coordinates.

Reimplemented in SpecSolNID.

virtual void SpecSolution::getdSds ( double * dsds ) [protected, virtual]

returns dS/ds at constant xi, where s is species vector. Reduced coordinates.

virtual void SpecSolution::getdVds ( double * dsds ) [protected, virtual]

returns dV/ds at constant xi, where s is species vector. Reduced coordinates.

virtual void SpecSolution::setComps ( double * lcomps ) [virtual]

Set component vector in moles. Species filled but not equilibrated.

Reimplemented from Solution.

virtual void SpecSolution::setMoles ( double m ) throw (PhaseError *) [virtual]

set total moles. This is sum of component moles. Sum of species moles will be different, and dependent on speciation.

Reimplemented from Solution.

virtual void SpecSolution::setSpecs ( double * lspecs ) [virtual]

Set species vector in moles. Components set automatically. Not automatically equilibrated. Only non-zero species will be included in calculations.

virtual int SpecSolution::speciate ( ) [protected, virtual]

Calculates homogenious equilibrium. Invoked by update()

Returns:: number of iterations to convergence

virtual int SpecSolution::speciate_function ( double tol ) [protected, virtual]

Guts of speciation routine. Ideal solution assumed. Implements RAND speciation algorithm as presented in: Smith and Missen (1982) Chemical Reaction Equilibrium Analysis: Theory and Algorithms. Krieger. Gf is vector of standard state chemical potentials at T

Reimplemented in SpecSolNID.

virtual void SpecSolution::updateTransformKernel ( ) [protected, virtual]

update transform kernel for most property transforms. Reduced coordinates.

See also:: K

Member Data Documentation

double** SpecSolution::K [protected]

transform kernel for calculating most property derivatives. Indexed to non-zero species.

Definition at line 149 of file SpecSolution.h.

const int SpecSolution::PSUPRESS = 2 [static, protected]

Supress species because of P bound violation

See also:: suppressSpec

Definition at line 136 of file SpecSolution.h.

int* SpecSolution::rdx [protected]

indexing array used to eliminate unused reactions. r is recalculated from lcomp and lspec as needed.

Definition at line 142 of file SpecSolution.h.

const int SpecSolution::SUPRESS = 4 [static, protected]

Supress species for any reason

See also:: suppressSpec

Definition at line 139 of file SpecSolution.h.

const int SpecSolution::TSUPRESS = 1 [static, protected]

Supress species because of T bound violation

See also:: suppressSpec

Definition at line 133 of file SpecSolution.h.

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

SpecSolution.h

SpecSolution Class Reference

Public Member Functions

Public Attributes

Protected Member Functions

Protected Attributes

Static Protected Attributes

Private Attributes

Detailed Description

Member Function Documentation

Member Data Documentation