#include <Solution.h>

Inheritance diagram for Solution:

Public Member Functions
	Solution ()
	Generic constructor. Assumes STP.
virtual	~Solution ()
	destructor
int	getNcomp (void)
	Returns number of components in system.
virtual double	getMW (int i)
	Returns molecular weight of component i.
virtual double	getMW ()
	Returns gram formula weight of solution.
virtual int	getCompNo (char *lab)
virtual const char *	getCompName (int i)
virtual const char *	getCompFormula (int i)
virtual void	setTk (double ltk)
	set temperature in Kelvins
virtual void	setPa (double lpa)
	set pressure in Pascals
virtual void	setMoles (double m) throw (PhaseError *)
virtual void	setMass (double w)
	set total mass of solution in grams.
virtual void	setComps (double *rawcomps)
	Set component moles. Coppies values to internal array.
virtual void	setCompWeights (double *wt)
virtual void	setCompWtPct (double *wt)
virtual void	setElements (double ele) throw (PhaseError )
virtual void	resetTPbounds (double lowTbound, double hiTbound, double lowPbound, double hiPbound)
double	getMoles ()
	returns sum of moles of components
double	getMass ()
	returns total mass of phase in grams
virtual void	getComps (double *rawcomps)
	Returns component moles in caller-allocated vector.
virtual void	getCompWeights (double *wt)
	Returns component grams in caller-allocated vector.
virtual void	getCompWtPct (double *wt)
	Returns components in weight percent. Does not allocate space.
virtual void	getElements (double *ele)
	Returns moles of elements in caller-allocated space.
virtual void	getAddElements (double *ele, double mol)
virtual double	getGibbs ()
	Returns Gibbs free energy relative to elements at STP in J.
virtual double	getMu0 (int icomp)
	returns single standard state chemical potential in J/mole
virtual void	getMu0 (double *m0)
virtual double	getMu (int i)
	Returns chemical potential in J/mole.
virtual void	getMu (double *m)
virtual double	getActivity (int icomp)
	Returns single activity.
virtual void	getActivity (double *a)
virtual double	getdMudX (int i, int j)
	Returns dMu[i]/dX[j]).
virtual double	getdMudP (int i)
	Returns partial molar volume in m^3.
virtual void	getdGdm (double *dgdm)
virtual void	getd2Gdm2 (double **d2gdm2)
virtual void	getd3Gdm3 (double ***d3gdm3)
virtual void	getHessian (double **h)
virtual double **	getHessian ()
virtual double	getGmix ()
	Mixing contribution to Gibbs free energy. Hmix - T*Smix.
virtual double	getEnthalpy ()
	Returns enthalpy in Joules. Ideal solution assumed.
virtual double	getEntropy ()
	Returns entropy in Joules/Kelvin. Ideal solution assumed.
virtual void	getdSdm (double *dsdm)
virtual void	getd2Sdm2 (double **d2sdm2)
virtual double	getSmix ()
	Entropy of mixing. Ideal in generic case.
virtual double	getCp ()
	Constant-pressure heat capacity in Joules/Kelvin.
virtual double	getdCpdT ()
	derivative of Cp with respect to temperature
virtual void	getdCpdm (double *dcpdm)
	derivative of Cp with respect to composition.
virtual double	getVolume ()
	Volume in cubic meters = Joules/Pascal.
virtual void	getdVdm (double *dvdm)
	derivative of volume with respect to composition.
virtual void	getd2Vdm2 (double **d2vdm2)
	second derivative of volume with respect to composition.
virtual double	getdVdT ()
	dV/dT in M^3/Kelvin
virtual double	getdVdP ()
	dV/dP in M^3/Pascal
virtual double	getd2VdT2 ()
	d2V/dT2 in M^3/Kelvin^2
virtual double	getd2VdTdP ()
	d2V/dTdP in M^3/KelvinPascal
virtual double	getd2VdP2 ()
	d2V/dP2 in M^3/Pascal^2
virtual void	getd2VdmdT (double *d2vdmdt)
	d2VdmdT in M^3/KelvinMole
virtual void	getd2VdmdP (double *d2vdmdp)
	d2VdmdP in M^3/PascalMole
virtual int	isStable ()
virtual void	testHessian (double step)
	Finite difference tester routine for hessian.
virtual void	update ()
	brings all internal variables to self-consistent equilibrium state
virtual void	printAll ()
	prints almost everything about solution
Protected Member Functions
virtual void	index ()
	index non-zero species
virtual void	init ()
virtual int	initElOxArrays ()
Protected Attributes
int	nspec
	number of species. In Solutions set equal to ncomp in init().
int	lcomp
	number of non-zero components. Set in index().
int	lspec
	number of non-zero species. In Solutions ALWAYS equal to lcomp.
int *	indx
	indexing array used to eliminate zero species
double *	comps
	vector of components
Phase **	ss
	vector of standard state properties
double **	hessian
	Gibbs Hessian.
double **	A
	working space for SVD calculations
double **	v
double *	w

Detailed Description

solution class. Generic class for Phases which are simple solutions. In generic implementation, ideal mixing is assumed. Converted to extensive properties 4/14/03

Id:: Solution.h,v 1.34 2008/05/30 01:15:14 kress Exp

Author:: Victor Kress

Version:

Revision:: 1.34

Definition at line 20 of file Solution.h.

Member Function Documentation

virtual void Solution::getActivity ( double * a ) [virtual]

component activities

Parameters:

a

user provide ncomp vector to hold results.

Reimplemented from Phase.

Reimplemented in MeltsSolution.

virtual void Solution::getAddElements	(	double *	ele,
		double	mol
	)			`[virtual]`

Same as getElements but adds nmoles of phase elements to input array. Don't know why you would want this. Implemented for consistent behavior with single-component phases.

Reimplemented from Phase.

virtual const char* Solution::getCompFormula ( int i ) [virtual]

Returns pointer to component formula. Caution: string destroyed with Solution object.

Reimplemented from Phase.

Reimplemented in SilicateLiq.

virtual const char* Solution::getCompName ( int i ) [virtual]

Returns pointer to component name. Caution: string destroyed with Solution object.

Reimplemented from Phase.

Reimplemented in SilicateLiq.

virtual int Solution::getCompNo ( char * lab ) [virtual]

gets component number for input string. Match must be exact.

Parameters:

lab

char* to name of phase

Returns:: integer index or -1 if not found.

Reimplemented from Phase.

virtual void Solution::getd2Gdm2 ( double ** d2gdm2 ) [virtual]

second derivative of Gibbs free energy with respect to moles (Joules/mole). param d2gdm2 ncomp by ncomp array to hold results.

Reimplemented from Phase.

Reimplemented in FeNiMet, MeltsSolution, RegularSolution, and SpecSolution.

virtual void Solution::getd2Sdm2 ( double ** d2sdm2 ) [virtual]

second derivative of entropy with respect to moles (Joules/(mole^2.Kelvin). Ideal mixing assumed.

Parameters:

d2sdm2

ncomp by ncomp array to store result

Reimplemented from Phase.

Reimplemented in MeltsSolution, and SpecSolution.

virtual void Solution::getd3Gdm3 ( double *** d3gdm3 ) [virtual]

third derivative of Gibbs free energy with respect to moles (Joules/mole). param d3gdm3 ncomp by ncomp by ncomp array to hold results.

Reimplemented from Phase.

Reimplemented in MeltsSolution, RegularSolution, and SpecSolution.

virtual void Solution::getdGdm ( double * dgdm ) [virtual]

derivative of Gibbs free energy with respect to moles (Joules/mole). param dgdm ncomp vector to hold results.

Reimplemented from Phase.

Reimplemented in MeltsSolution.

virtual void Solution::getdSdm ( double * dsdm ) [virtual]

derivative of entropy with respect to moles (Joules/(mole.Kelvin). Ideal mixing assumed.

Parameters:

dsdm

ncomp vector to store result

Reimplemented from Phase.

Reimplemented in MeltsSolution, and SpecSolution.

virtual void Solution::getHessian ( double ** h ) [virtual]

calculates Gubbs Hessian and returns in user-allocated space.

Parameters:

h

ncomp by ncomp array to hold Gibbs Hessian.

Reimplemented from Phase.

virtual double** Solution::getHessian ( ) [virtual]

calculates and returns pointer to Gibbs Hessian. This version is deprecated because it doesn't follow memory allocation standard. it will eventually become protected;

virtual void Solution::getMu ( double * m ) [virtual]

chemical potential in Joules.

Returns:: potential of all components in joules.

Reimplemented from Phase.

Reimplemented in MeltsSolution.

virtual void Solution::getMu0 ( double * m0 ) [virtual]

standard state chemical potential in Joules.

Returns:: potential of all components in joules.

Reimplemented from Phase.

virtual void Solution::init ( ) [protected, virtual]

Space allocation and variable initialization Solution::init() called after number of ncomp etc defined. Must not call parent Phase::init().

Reimplemented from Phase.

Reimplemented in AlloyLiquid, AlloySolid, Biotite, Clinoamphibole, Clinopyroxene, COHSClFGasSol, COHSGasSol, Cummingtonite, DMWvapor, DuanetalVaporSolution, Feldspar, FeNiLiq, FeNiMet, FeNiMetChuang, Garnet, Hornblende, Kalsilite, Leucite, Melilite, MeltsSolution, Nepheline, Olivine, Orthoamphibole, Orthopyroxene, RegularSolution, RhmOxide, SilicateLiq, SpecSolNID, SpecSolution, Spinel, and SulfLiq.

virtual int Solution::initElOxArrays ( ) [protected, virtual]

Initializes stoichiometric arrays from information in ss array. Must be called after members of ss array initialized.

virtual int Solution::isStable ( ) [virtual]

Checks for phase stability by Hessian test.

Returns:: 1 for stable, 0 if not.

Reimplemented from Phase.

virtual void Solution::resetTPbounds	(	double	lowTbound,
		double	hiTbound,
		double	lowPbound,
		double	hiPbound
	)			`[virtual]`

used to reset default bounds for temperature and pressure.

Parameters:

	lowTbound	new lower temperature bound
	hiTbound	new upper temperature bound
	lowPbound	new lower pressure bound
	hiPbound	new upper pressure bound

Reimplemented from Phase.

virtual void Solution::setCompWeights ( double * wt ) [virtual]

sets component weights in kg

Parameters:

wt

ncomp array of grams of each component.

Reimplemented from Phase.

virtual void Solution::setCompWtPct ( double * wt ) [virtual]

sets components from vector in weight percent (nmoles set to 1.0) Maintained for backward compatibility

Reimplemented from Phase.

virtual void Solution::setElements ( double * ele ) throw (PhaseError *) [virtual]

Set moles of elements.

Parameters:

ele

Moles of elements on entry, remainder after max phase comp removed on exit.

Reimplemented from Phase.

Reimplemented in MeltsSolution.

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

set moles. In Solution and subclasses, nmoles is total of component moles.

Reimplemented from Phase.

Reimplemented in SilicateLiq, and SpecSolution.

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

Solution.h

Solution Class Reference

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Member Function Documentation