Public Member Functions | Protected Member Functions | Protected Attributes

MeltsSolution Class Reference

#include <MeltsSolution.h>

Inheritance diagram for MeltsSolution:
Solution Phase AlloyLiquid AlloySolid Biotite Clinoamphibole Clinopyroxene Cummingtonite Feldspar Garnet Hornblende Kalsilite Leucite Melilite Nepheline Olivine Orthoamphibole Orthopyroxene RhmOxide Spinel

List of all members.

Public Member Functions

 MeltsSolution ()
 Generic constructor. Assumes STP.
virtual ~MeltsSolution ()
 destructor
virtual void setTk (double ltk)
 set temperature in Kelvins
virtual void setPa (double lpa)
 set pressure in Pascals
virtual void setComps (double *rawcomps)
virtual void setElements (double *ele) throw (PhaseError *)
virtual double getGibbs ()
 returns Gibbs free energy
virtual double getMu (int i)
 returns component chemical potential
virtual void getMu (double *m)
 returns component chemical potentials
virtual double getActivity (int i)
 returns component activity
virtual void getActivity (double *act)
 returns component activities
virtual double getdMudX (int m, int p)
 dMu[m]/dX[p]
virtual double getdMudP (int m)
 dMu[m]/dP
virtual void getdGdm (double *dgdm)
 dG/dm vector
virtual void getd2Gdm2 (double **d2gdm2)
 d2Gdm2 matrix
virtual void getd3Gdm3 (double ***d3gdm3)
 d3Gdm3 matrix
virtual double getEnthalpy ()
 returns enthalpy
virtual double getEntropy ()
 returns entropy
virtual void getdSdm (double *dsdm)
virtual void getd2Sdm2 (double **d2sdm2)
virtual double getCp ()
 returns heat capacity
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 ()
 returns volume in m^3
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 ()
 returns dVdT
virtual double getdVdP ()
 returns dVdP
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)
 d2V/dmdT in M^3/KelvinMole
virtual void getd2VdmdP (double *d2vdmdp)
 d2V/dmdP in M^3/PascalMole
virtual double getGmix ()
virtual double getHmix ()
 returns enthalpy of mixing
virtual double getSmix ()
 returns entropy of mixing
virtual double getVmix ()
 returns volume of mixing
virtual double getCpmix ()
 returns Cp of mixing
virtual double getdVdTmix ()
 returns dVdT of mixing
virtual double getdVdPmix ()
 returns dVdP of mixing

Protected Member Functions

virtual void init ()
 initialize data structures
virtual void checkX (double *) throw (PhaseError *)
 method checks validity of argument as composition

Protected Attributes

const int FIRST
 Argument BITMASKs for public solid solution functions:
const int SECOND
const int THIRD
const int FOURTH
const int FIFTH
const int SIXTH
const int SEVENTH
const int EIGHTH
const int NINTH
const int TENTH
const int ELEVENTH
const int TWELFTH
const int THIRTEENTH
const int FOURTEENTH
const int FIFTEENTH
const int SIXTEENTH
const int SEVENTEENTH
const int EIGHTEENTH
const int NINETEENTH
const int TWENTIETH
int(* testcomp )(int mask, double t, double p, int na, int nr, char **names, char **formulas, double *r, double *m)
void(* convert )(int inpMask, int outMask, double t, double p, double *e, double *m, double *r, double *x, double **dm, double ***d2m, double **dr, double ****d3m)
void(* activity )(int mask, double t, double p, double *r, double *a, double *mu, double **dr)
void(* gmix )(int mask, double t, double p, double *r, double *gmix, double *dr, double **dr2, double ***dr3)
void(* hmix )(int mask, double t, double p, double *r, double *hmix)
void(* smix )(int mask, double t, double p, double *r, double *smix, double *dr, double **dr2)
void(* cpmix )(int mask, double t, double p, double *r, double *cpmix, double *dt, double *dr)
void(* vmix )(int mask, double t, double p, double *r, double *vmix, double *dr, double **dr2, double *dt, double *dp, double *dt2, double *dtdp, double *dp2, double *drdt, double *drdp)
double * space1d0
 working vectors
double * space1d1
double ** space2d0
 working 2D arrays
double ** space2d1
double *** space3d0
 working 3D arrays
double *** space3d1
double pb
 pressure in bars
double * rx
 reduced composition vector for Ghiorso routines
double ** drxdm
 dr[i]/dm[j] n-1 by n matrix
double *** d2rxdm2
 d2r/m2 second derivative 3d matrix
double **** d3rxdm3
 d3r/m3 3rd derivative 4d matrix

Detailed Description

parent for MELTS-derived solutions.

Id:
MeltsSolution.h,v 1.11 2006/08/31 02:57:11 kress Exp
Author:
Victor Kress
Version:
Revision:
1.11

Definition at line 17 of file MeltsSolution.h.

Member Function Documentation

virtual void MeltsSolution::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 from Solution.

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

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

Parameters:
dsdm ncomp vector to store result

Reimplemented from Solution.

virtual double MeltsSolution::getGmix (  )  [virtual]

mixing routines returns mixing contribution to Gibbs free energy

Reimplemented from Solution.

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

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

Parameters:
rawcomps ncomp array of moles of each component.

Reimplemented from Solution.

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

Set moles of elements.

Parameters:
ele Moles of elements on entry. Unknown state on exit.

Reimplemented from Solution.

Member Data Documentation

void(* MeltsSolution::activity)(int mask, double t, double p, double *r, double *a,double *mu,double **dr) [protected]

Generic activity routine

Parameters:
mask binary mask to determine which variables are calculated
t temperature in kelvins
p pressure in bars
r n-1 vector of independent components
a n-vector of component activities BINARY MASK: 0001
mu n-vector of chemical potentials BINARY MASK: 0010
dr n-1 by n-1(pointer to dr[][]) d(a[])/d(r[]) BINARY MASK: 0100

Definition at line 206 of file MeltsSolution.h.

void(* MeltsSolution::convert)(int inpMask, int outMask, double t, double p, double *e,double *m,double *r,double *x,double **dm,double ***d2m,double **dr,double ****d3m) [protected]

Generic component conversion routine Not all combinations of inpMask and outMask are feasible. Valid combinations are:

-- inpMask outMask (1) FIRST SECOND (2) SECOND THIRD | FOURTH | FIFTH | SIXTH | EIGHTH (3) THIRD FOURTH | SEVENTH

(1) converts a vector of moles of elements into a vector of moles of endmember olivine components. (2) calculates from a vector of moles of endmember components, one or all of: r[], x[], dr[]/dm[], d2r[]/dm[]dm[], or d3r[]/dm[]dm[]dm[] (3) calculates from a vector of independent compositional variables mole fractions of endmember components and/or the Jacobian matrix dx[]/dr[]

It is assumed that the elements are in the order of atomic no.

Parameters:
e moles of elements BINARY MASK: 00000001
m n-1 moles of endmember components BINARY MASK: 00000010
r n-1 indep compositional variables BINARY MASK: 00000100
x mole fractions of endmember cmp BINARY MASK: 00001000
dm n-1 by n matrix[i][j]:dr[i]/dm[j] BINARY MASK: 00010000
d2m n-1 by n by n cube d2r[i]/dm[j]dm[k] MASK: 00100000
dr,n-1 by n-1 matrix[i][j]: dx[i]/dr[j] MASK: 01000000
d3m 4d[i][j][k][l]: d3r[i]/dm[j]dm[k]dm[l] MASK: 10000000

Definition at line 186 of file MeltsSolution.h.

void(* MeltsSolution::cpmix)(int mask, double t, double p, double *r, double *cpmix,double *dt,double *dr) [protected]

Generic Cp mixing routine.

Parameters:
mask binary mask to determine which variables are calculated
t temperature in kelvins
p pressure in bars
r n-1 vector of independent components
cpmix molar cp of mixing BINARY MASK: 001
dt dcpmix/dT BINARY MASK: 010
dr n-1 vector of dcpmix/dr BINARY MASK: 100

Definition at line 264 of file MeltsSolution.h.

void(* MeltsSolution::gmix)(int mask, double t, double p, double *r, double *gmix,double *dr,double **dr2,double ***dr3) [protected]

Generic Gibbs mixing routine.

Parameters:
mask binary mask to determine which variables are calculated
t temperature in kelvins
p pressure in bars
r n-1 vector of independent components
gmix molar Gibbs energy of mixing BINARY MASK: 0001
dr n-1 vector of dgmix/dr BINARY MASK: 0010
dr2 n-1 by n-1 matrix of d2gmix/dr2 BINARY MASK: 0100
dr3 n-1 by n-1 by n-1 3d array of d2gmix/dr3 BINARY MASK: 1000

Definition at line 222 of file MeltsSolution.h.

void(* MeltsSolution::hmix)(int mask, double t, double p, double *r, double *hmix) [protected]

Generic enthalpy mixing routine.

Parameters:
mask binary mask to determine which variables are calculated
t temperature in kelvins
p pressure in bars
r n-1 vector of independent components
hmix molar enthalpy of mixing. BINARY MASK: 1

Definition at line 236 of file MeltsSolution.h.

void(* MeltsSolution::smix)(int mask, double t, double p, double *r, double *smix,double *dr,double **dr2) [protected]

Generic entropy of mixing routine.

Parameters:
mask binary mask to determine which variables are calculated
t temperature in kelvins
p pressure in bars
r n-1 vector of independent components
smix molar entropy of mixing BINARY MASK: 001
dr n-1 vector of dsmix/dr BINARY MASK: 010
dr2 n-1 by n-1 matrix of d2smix/dr2 BINARY MASK: 100

Definition at line 249 of file MeltsSolution.h.

int(* MeltsSolution::testcomp)(int mask, double t, double p, int na, int nr, char **names, char **formulas, double *r, double *m) [protected]

Generic component checking routine Mask takes the following values: (1) FIRST Test number of components (2) SECOND Test number of indep variables (3) THIRD Test component names (not relevant in MeltsSolution class) (4) FOURTH Test component formulas (not relevant in MeltsSolution class) (5) FIFTH Test bounds on independent composition variables (r) (6) SIXTH Test bounds on endmember components (m)

Parameters:
mask results mask
na Expected number of endmember components
nr Expected number of independent compositional variables
names array of strings of names of endmember components
formulas array of strings of formulas of endmember components
r array of indepependent compos variables, check bounds
m array of moles of endmember components, check bounds
Returns:
1 for valid input

Definition at line 155 of file MeltsSolution.h.

void(* MeltsSolution::vmix)(int mask, double t, double p, double *r, double *vmix,double *dr,double **dr2,double *dt,double *dp,double *dt2,double *dtdp,double *dp2,double *drdt,double *drdp) [protected]

Generic volume mixing routine.

Parameters:
mask binary mask to determine which variables are calculated
t temperature in kelvins
p pressure in bars
r n-1 vector of independent components
vmix molar volume of mixing BINARY MASK: 0000000001
dr n-1 vector of dvmix/dr BINARY MASK: 0000000010
dr2 n-1 by n-1 matrix of d2vmix/dr2 BINARY MASK: 0000000100
dt pointer to dvmix/dT BINARY MASK: 0000001000
dp pointer to dvmix/dP BINARY MASK: 0000010000
dt2 pointer to d2vmix/dT2 BINARY MASK: 0000100000
dtdp pointer to d2vmix/dTdP BINARY MASK: 0001000000
dp2 pointer to d2vmix/dP2 BINARY MASK: 0010000000
drdt n-1 vector of d2vmix/drdT BINARY MASK: 0100000000
drdp n-1 vector of d2vmix/drdP BINARY MASK: 1000000000

Definition at line 286 of file MeltsSolution.h.

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