Public Member Functions | Public Attributes | Protected Member Functions | Protected Attributes

Phase Class Reference

#include <Phase.h>

Inheritance diagram for Phase:
BermanLambdaPhase BermanPhase Bunsenite DuanetalVaporPhase FeLiquidMELTS FeMet FeMetalMELTS HaarWater NiLiquidMELTS NiMetalMELTS RobiePhase SaxenaFeiVaporPhase ShomatePhase SLSSPhase Solution Wustite

List of all members.

Public Member Functions

 Phase (void)
 blank constructor. STP assumed.
virtual ~Phase ()
 generic destructor
virtual int getNcomp (void)
 Returns number of components (1 for base class).
virtual double getMW (void)
 Return molecular weight for phase (grams/mol).
virtual int getCompNo (char *lab)
virtual const char * getCompName (int i)
virtual const char * getCompFormula (int i)
virtual int getGenericNcomp (void)
 get number of generic (1-2 element) components
virtual char * getGenericCompFormula (int icomp)
virtual int isOxide ()
 returns logical indicating if this phase can be treated as oxide
virtual void setTk (double ltk)
 set temperature in Kelvins.
virtual void setPa (double lpa)
 set pressure in Pascals.
virtual void setMoles (double lm) throw (PhaseError *)
 set total number of moles.
virtual void setMass (double w)
 set total mass in grams.
virtual void setComps (double *rawcomps)
virtual void setCompWeights (double *wt)
virtual void setCompWtPct (double *wt)
virtual void setGenericCompWts (double *wt) throw (PhaseError *)
virtual void setElements (double *ele) throw (PhaseError *)
virtual void resetTPbounds (double lowTbound, double hiTbound, double lowPbound, double hiPbound)
virtual double getTk ()
 return temperature in Kelvins
virtual double getPa ()
 return pressure in Pascals
virtual double getMoles ()
 return total number of moles
virtual double getMass ()
 return total mass in grams
virtual double getDensity ()
 return density in grams per cubic centimeter
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 (deprecated).Does not allocate space.
virtual void getGenericCompWts (double *wt)
 Returns grams generic components (1-2 element) in caller-allocated space.
virtual void getElements (double *ele)
 Returns moles of elements in caller-allocated space.
virtual void getAddElements (double *ele, double mol)
virtual double getGibbs ()
 Gibbs free energy in Joules.
virtual double getMu0 (int i)
virtual void getMu0 (double *m0)
virtual double getMu (int i)
virtual void getMu (double *m)
virtual double getActivity (int icomp)
virtual void getActivity (double *a)
virtual double getdMudX (int i, int 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 double getGmix ()
virtual void getHessian (double **h)
virtual double getEnthalpy ()
 enthalpy in Joules
virtual double getHmix ()
 Enthalpy of mixing. Zero in generic case or single component.
virtual double getEntropy ()
 entropy in Joules/Kelvin
virtual void getdSdm (double *dsdm)
virtual void getd2Sdm2 (double **d2sdm2)
virtual double getSmix ()
 Entropy of mixing. Ideal in generic case. Zero for single-component.
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 double getVmix ()
 Volume of mixing. Zero in generic case or single-component.
virtual int isStable ()
virtual void printAll ()
 print all properties of phase
virtual void update ()
 generic routine brings ordering, speciation, etc. current (if necessary).

Public Attributes

char * name
 name of phase.
char * formula
 formula of phase.

Protected Member Functions

virtual void init ()
virtual void checkT (double) throw (PhaseError *)
 method checks validity of argument as temperature
virtual void checkP (double) throw (PhaseError *)
 method checks validity of argument as pressure
virtual void checkX (double *) throw (PhaseError *)
 method checks validity of argument as composition

Protected Attributes

int ncomp
 number of components
double * elarray
 Array of element abundances.Working space. Never assume current.
Stoich eleStoich
 Soich structure for elements relevant to this phase.
Stoich oxStoich
 Soich structure for oxides relevant to this phase (nele=0 if not oxide).
double tk
 temperature in Kelvins
double pa
 pressure in Pascals
double nmoles
 total number of moles
double mw
 molecular weight in grams
const double R
 J/Kmol.
const double tr
 reference temperature
const double pr
 reference pressure
double lowT
 low temperature limit (K)
double highT
 high temperature limit (K)
double lowP
 low pressure limit (Pa)
double highP
 high pressure limit (Pa)
int updated
 boolean to indicate if state of system is self-consistent (if necessary)

Detailed Description

Generic Phase class. Parent class to all Phases. SI units throughout with Tr=273.15 and Pr=1.e5 Pa. As a general rule, space is to be allocated and values initialized in init() routine and destroyed in destructor. Parent init() should be called by each child. Parent destructor is called automatically if all destructors are virtual. Whole hierarchy converted to extensive quantities 4/14/03. Solution methods added 7/31/03

Id:
Phase.h,v 1.36 2007/11/13 06:37:16 kress Exp
Author:
Victor Kress
Version:
Revision:
1.36

Definition at line 25 of file Phase.h.

Member Function Documentation

virtual double Phase::getActivity ( int  icomp  )  [virtual]

component activities.

Returns:
1 for single-component condensed phase.

Reimplemented in MeltsSolution, and Solution.

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

component activities

Parameters:
a user provide ncomp vector to hold results.

Reimplemented in MeltsSolution, and Solution.

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

Same as getElements but adds nmoles of phase elements to input array. Only known use is in Solution class

Reimplemented in Solution.

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

get component formula. Caution: string destroyed with Phase object.

Parameters:
i integer component number.
Returns:
pointer to component formula or NULL if not found.

Reimplemented in SilicateLiq, and Solution.

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

get component name corresponding to string. Caution: string destroyed with Phase object.

Parameters:
i integer component number.
Returns:
pointer to component name string or NULL if not found.

Reimplemented in SilicateLiq, and Solution.

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

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

Parameters:
lab char* to name of phase to match
Returns:
integer index or -1 if not found.

Reimplemented in Solution.

virtual void Phase::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 in FeNiMet, MeltsSolution, RegularSolution, Solution, and SpecSolution.

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

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

Parameters:
d2sdm2 ncomp by ncomp array to store result

Reimplemented in MeltsSolution, ShomateIdealGas, Solution, and SpecSolution.

virtual void Phase::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 in MeltsSolution, RegularSolution, Solution, and SpecSolution.

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

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

Reimplemented in MeltsSolution, and Solution.

virtual double Phase::getdMudX ( int  i,
int  j 
) [virtual]

composition derivative of chemical potential

Returns:
dMu[i]/dX[j]) or zero if single-component phase.

Reimplemented in FeNiMet, MeltsSolution, RegularSolution, SilicateLiq, Solution, and SpecSolution.

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

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

Parameters:
dsdm ncomp vector to store result

Reimplemented in MeltsSolution, ShomateIdealGas, Solution, and SpecSolution.

virtual char* Phase::getGenericCompFormula ( int  icomp  )  [virtual]

Get string formula for generic component. Caution: string destroyed with Phase object.

Parameters:
icomp component number < gncomp

Reimplemented in SilicateLiq.

virtual double Phase::getGmix (  )  [virtual]

Mixing contribution to Gibbs free energy. Ideal in generic case or zero for single-component.

Reimplemented in MeltsSolution, SilicateLiq, Solution, and SpecSolution.

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

calculates Gibbs Hessian and returns in user-allocated space.

Parameters:
h ncomp by ncomp array to hold Gibbs Hessian.

Reimplemented in Solution.

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

chemical potential in Joules.

Returns:
potential of all components in joules.

Reimplemented in MeltsSolution, and Solution.

virtual double Phase::getMu ( int  i  )  [virtual]

standard state chemical potential in Joules. Same as getMu0 for single-component phase.

Parameters:
i component number
Returns:
potential in joules or zero if not found.

Reimplemented in Feldspar, FeNiMet, Melilite, MeltsSolution, RegularSolution, SilicateLiq, Solution, and SpecSolution.

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

standard state chemical potential in Joules.

Returns:
potential of all components in joules.

Reimplemented in Solution.

virtual double Phase::getMu0 ( int  i  )  [virtual]

standard state chemical potential in Joules.

Parameters:
i component number
Returns:
potential in joules or zero if not found.

Reimplemented in SilicateLiq, Solution, and SpecSolution.

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

Initialization function. Each child class must call parent init(). In 1-comp phases, parent init() must be called after formula defined. Solutions must implement own init and not call parent Phase::init() and ss array filled.

Reimplemented in AlloyLiquid, AlloySolid, Biotite, Clinoamphibole, Clinopyroxene, COHSClFGasSol, COHSGasSol, Cummingtonite, DMWvapor, DuanetalVaporPhase, DuanetalVaporSolution, Feldspar, FeLiquidMELTS, FeMet, FeMetalMELTS, FeNiLiq, FeNiMet, FeNiMetChuang, Garnet, HaarWater, Hornblende, Kalsilite, Leucite, Melilite, MeltsSolution, Nepheline, NiLiquidMELTS, NiMetalMELTS, Olivine, Orthoamphibole, Orthopyroxene, RegularSolution, RhmOxide, RobiePhase, ShomatePhase, ShomateVinetPhase, SilicateLiq, Solution, SpecSolNID, SpecSolution, Spinel, and SulfLiq.

virtual int Phase::isStable (  )  [virtual]

Checks for phase stability by Hessian test.

Returns:
1 for stable, 0 if not. Single-component phase always stable.

Reimplemented in Solution.

virtual void Phase::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 in BermanLambdaPhase, and Solution.

virtual void Phase::setComps ( double *  rawcomps  )  [virtual]

Set component moles. For single-component phase, just sets moles.

Parameters:
rawcomps ncomp array of moles of each component.

Reimplemented in MeltsSolution, SilicateLiq, Solution, and SpecSolution.

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

sets component weights in grams.

Parameters:
wt ncomp array of grams of each component.

Reimplemented in Solution.

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

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

Reimplemented in Solution.

virtual void Phase::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 in MeltsSolution, and Solution.

virtual void Phase::setGenericCompWts ( double *  wt  )  throw (PhaseError *) [virtual]

sets generic component (1-2 element) weights in grams

Parameters:
wt gncomp array of grams of each generic component

Reimplemented in SilicateLiq.

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