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Updates to the LatticeSolidPhase object.

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This commit is contained in:
Harry Moffat 2010-06-21 23:47:34 +00:00
parent fba698e890
commit 6e9d490dc1
4 changed files with 466 additions and 228 deletions
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494
Cantera/src/thermo/LatticeSolidPhase.cpp
View file

@ -1,7 +1,11 @@
/**
*
* @file LatticeSolidPhase.cpp
*
* @file LatticeSolidPhase.h
* Definitions for a simple thermodynamics model of a bulk solid phase
* derived from %ThermoPhase,
* assuming an ideal solution model based on a lattice of solid atoms
* (see \ref thermoprops and class \link Cantera::LatticeSolidPhase LatticeSolidPhase\endlink).
*/
/*
* $Id$
*/
@ -10,39 +14,53 @@
#pragma warning(disable:4503)
#endif
#include "config.h"
#ifdef WITH_LATTICE_SOLID
#include "ct_defs.h"
#ifdef WITH_LATTICE_SOLID
#include "mix_defs.h"
#include "LatticeSolidPhase.h"
#include "LatticePhase.h"
#include "SpeciesThermo.h"
#include "ThermoFactory.h"
//#include "importCTML.h"
#include <string>
using namespace std;
using namespace std;
//======================================================================================================================
namespace Cantera {
//====================================================================================================================
// Base empty constructor
LatticeSolidPhase::LatticeSolidPhase() :
m_tlast(0.0)
m_mm(0),
m_kk(0),
m_tlast(0.0),
m_press(-1.0),
m_molar_density(0.0),
m_nlattice(0),
m_lattice(0),
m_x(0)
{
}
//====================================================================================================================
// Copy Constructor
/*
* @param right Object to be copied
*/
LatticeSolidPhase::LatticeSolidPhase(const LatticeSolidPhase &right) :
m_tlast(0.0)
m_mm(0),
m_kk(0),
m_tlast(0.0),
m_press(-1.0),
m_molar_density(0.0),
m_nlattice(0),
m_lattice(0),
m_x(0)
{
*this = operator=(right);
}
//====================================================================================================================
// Assignment operator
/*
* @param right Object to be copied
@ -51,21 +69,26 @@ namespace Cantera {
LatticeSolidPhase::operator=(const LatticeSolidPhase& right) {
if (&right != this) {
ThermoPhase::operator=(right);
m_mm = right.m_mm;
m_kk = right.m_kk;
m_tlast = right.m_tlast;
m_press = right.m_press;
m_mm = right.m_mm;
m_kk = right.m_kk;
m_tlast = right.m_tlast;
m_press = right.m_press;
m_molar_density = right.m_molar_density;
m_nlattice = right.m_nlattice;
m_x = right.m_x;
m_nlattice = right.m_nlattice;
deepStdVectorPointerCopy<LatticePhase>(right.m_lattice, m_lattice);
m_x = right.m_x;
}
return *this;
}
//! Destructor
//====================================================================================================================
// Destructor
LatticeSolidPhase::~LatticeSolidPhase() {
for (int n = 0; n < m_nlattice; n++) {
delete m_lattice[n];
m_lattice[n] = 0;
}
}
//====================================================================================================================
// Duplication function
/*
* This virtual function is used to create a duplicate of the
@ -78,7 +101,7 @@ namespace Cantera {
LatticeSolidPhase *igp = new LatticeSolidPhase(*this);
return (ThermoPhase *) igp;
}
//====================================================================================================================
doublereal LatticeSolidPhase::
enthalpy_mole() const {
_updateThermo();
@ -90,200 +113,249 @@ namespace Cantera {
}
return sum/molarDensity();
}
doublereal LatticeSolidPhase::intEnergy_mole() const {
_updateThermo();
doublereal ndens, sum = 0.0;
int n;
for (n = 0; n < m_nlattice; n++) {
ndens = m_lattice[n]->molarDensity();
sum += ndens * m_lattice[n]->intEnergy_mole();
}
return sum/molarDensity();
//====================================================================================================================
doublereal LatticeSolidPhase::intEnergy_mole() const {
_updateThermo();
doublereal ndens, sum = 0.0;
int n;
for (n = 0; n < m_nlattice; n++) {
ndens = m_lattice[n]->molarDensity();
sum += ndens * m_lattice[n]->intEnergy_mole();
}
doublereal LatticeSolidPhase::entropy_mole() const {
_updateThermo();
doublereal ndens, sum = 0.0;
int n;
for (n = 0; n < m_nlattice; n++) {
ndens = m_lattice[n]->molarDensity();
sum += ndens * m_lattice[n]->entropy_mole();
}
return sum/molarDensity();
return sum/molarDensity();
}
//====================================================================================================================
doublereal LatticeSolidPhase::entropy_mole() const {
_updateThermo();
doublereal ndens, sum = 0.0;
int n;
for (n = 0; n < m_nlattice; n++) {
ndens = m_lattice[n]->molarDensity();
sum += ndens * m_lattice[n]->entropy_mole();
}
doublereal LatticeSolidPhase::gibbs_mole() const {
_updateThermo();
doublereal ndens, sum = 0.0;
int n;
for (n = 0; n < m_nlattice; n++) {
ndens = m_lattice[n]->molarDensity();
sum += ndens * m_lattice[n]->gibbs_mole();
}
return sum/molarDensity();
return sum/molarDensity();
}
//====================================================================================================================
doublereal LatticeSolidPhase::gibbs_mole() const {
_updateThermo();
doublereal ndens, sum = 0.0;
for (int n = 0; n < m_nlattice; n++) {
ndens = m_lattice[n]->molarDensity();
sum += ndens * m_lattice[n]->gibbs_mole();
}
doublereal LatticeSolidPhase::cp_mole() const {
_updateThermo();
doublereal ndens, sum = 0.0;
int n;
for (n = 0; n < m_nlattice; n++) {
ndens = m_lattice[n]->molarDensity();
sum += ndens * m_lattice[n]->cp_mole();
}
return sum/molarDensity();
return sum/molarDensity();
}
//====================================================================================================================
doublereal LatticeSolidPhase::cp_mole() const {
_updateThermo();
doublereal sum = 0.0;
for (int n = 0; n < m_nlattice; n++) {
doublereal ndens = m_lattice[n]->molarDensity();
sum += ndens * m_lattice[n]->cp_mole();
}
void LatticeSolidPhase::getActivityConcentrations(doublereal* c) const {
_updateThermo();
int n;
int strt = 0;
for (n = 0; n < m_nlattice; n++) {
m_lattice[n]->getMoleFractions(c+strt);
strt += m_lattice[n]->nSpecies();
}
return sum/molarDensity();
}
//====================================================================================================================
void LatticeSolidPhase::getActivityConcentrations(doublereal* c) const {
_updateThermo();
int strt = 0;
for (int n = 0; n < m_nlattice; n++) {
m_lattice[n]->getMoleFractions(c+strt);
strt += m_lattice[n]->nSpecies();
}
}
//====================================================================================================================
void LatticeSolidPhase::getActivityCoefficients(doublereal* ac) const {
for (int k = 0; k < m_kk; k++) {
ac[k] = 1.0;
}
}
//====================================================================================================================
doublereal LatticeSolidPhase::standardConcentration(int k) const {
return 1.0;
}
//====================================================================================================================
doublereal LatticeSolidPhase::logStandardConc(int k) const {
return 0.0;
}
void LatticeSolidPhase::getActivityCoefficients(doublereal* ac) const {
for (int k = 0; k < m_kk; k++) {
ac[k] = 1.0;
//====================================================================================================================
void LatticeSolidPhase::setMoleFractions(const doublereal* x) {
int nsp, strt = 0;
doublereal sum = 0.0;
for (int n = 0; n < m_nlattice; n++) {
nsp = m_lattice[n]->nSpecies();
m_lattice[n]->setMoleFractions(x+strt);
for (int k = 0; k < nsp; k++) {
sum += x[strt + k];
}
strt += nsp;
}
for (int k = 0; k < strt; k++) {
m_x[k] = x[k] / sum;
}
State::setMoleFractions(DATA_PTR(m_x));
}
//====================================================================================================================
void LatticeSolidPhase::getMoleFractions(doublereal* x) const {
int nsp, strt = 0;
State::getMoleFractions(x);
doublereal sum;
for (int n = 0; n < m_nlattice; n++) {
nsp = m_lattice[n]->nSpecies();
sum = 0.0;
for (int k = 0; k < nsp; k++) {
sum += (x + strt)[k];
}
for (int k = 0; k < nsp; k++) {
(x + strt)[k] /= sum;
}
/*
* At this point we can check against the mole fraction vector of the underlying LatticePhase objects and
* get the same answer.
*/
#ifdef DEBUG_MODE
m_lattice[n]->getMoleFractions(&(m_x[strt]));
for (int k = 0; k < nsp; k++) {
if (fabs((x + strt)[k] - m_x[strt+k]) > 1.0E-14) {
throw CanteraError("LatticeSolidPhase::getMoleFractions()",
"internal error");
}
}
doublereal LatticeSolidPhase::standardConcentration(int k) const {
return 1.0;
}
doublereal LatticeSolidPhase::logStandardConc(int k) const {
return 0.0;
}
void LatticeSolidPhase::getChemPotentials(doublereal* mu) const {
_updateThermo();
int n;
int strt = 0;
double dratio;
for (n = 0; n < m_nlattice; n++) {
dratio = m_lattice[n]->molarDensity()/molarDensity();
m_lattice[n]->getChemPotentials(mu+strt);
scale(mu + strt, mu + strt + m_lattice[n]->nSpecies(), mu + strt, dratio);
strt += m_lattice[n]->nSpecies();
}
}
void LatticeSolidPhase::getStandardChemPotentials(doublereal* mu0) const {
_updateThermo();
int n;
int strt = 0;
double dratio;
for (n = 0; n < m_nlattice; n++) {
dratio = m_lattice[n]->molarDensity()/molarDensity();
m_lattice[n]->getStandardChemPotentials(mu0+strt);
scale(mu0 + strt, mu0 + strt + m_lattice[n]->nSpecies(), mu0 + strt, dratio);
strt += m_lattice[n]->nSpecies();
}
}
void LatticeSolidPhase::initThermo() {
m_kk = nSpecies();
m_mm = nElements();
m_x.resize(m_kk);
int n, nsp, k, loc = 0;
doublereal ndens;
m_molar_density = 0.0;
for (n = 0; n < m_nlattice; n++) {
nsp = m_lattice[n]->nSpecies();
ndens = m_lattice[n]->molarDensity();
for (k = 0; k < nsp; k++) {
m_x[loc] = ndens * m_lattice[n]->moleFraction(k);
loc++;
}
m_molar_density += ndens;
}
setMoleFractions(DATA_PTR(m_x));
// const vector<string>& spnames = speciesNames();
// int n, k, kl, namesize;
// int nl = m_sitedens.size();
// string s;
// m_lattice.resize(m_kk,-1);
// vector_fp conc(m_kk, 0.0);
// compositionMap xx;
// for (n = 0; n < nl; n++) {
// for (k = 0; k < m_kk; k++) {
// xx[speciesName(k)] = -1.0;
// }
// parseCompString(m_sp[n], xx);
// for (k = 0; k < m_kk; k++) {
// if (xx[speciesName(k)] != -1.0) {
// conc[k] = m_sitedens[n]*xx[speciesName(k)];
// m_lattice[k] = n;
// }
// }
// }
// for (k = 0; k < m_kk; k++) {
// if (m_lattice[k] == -1) {
// throw CanteraError("LatticeSolidPhase::"
// "setParametersFromXML","Species "+speciesName(k)
// +" not a member of any lattice.");
// }
// }
// setMoleFractions(DATA_PTR(conc));
}
void LatticeSolidPhase::_updateThermo() const {
doublereal tnow = temperature();
// if (fabs(molarDensity() - m_molar_density)/m_molar_density > 0.0001) {
// throw CanteraError("_updateThermo","molar density changed from "
// +fp2str(m_molar_density)+" to "+fp2str(molarDensity()));
//}
if (m_tlast != tnow) {
int n;
getMoleFractions(DATA_PTR(m_x));
int strt = 0;
for (n = 0; n < m_nlattice; n++) {
m_lattice[n]->setTemperature(tnow);
m_lattice[n]->setMoleFractions(DATA_PTR(m_x) + strt);
m_lattice[n]->setPressure(m_press);
strt += m_lattice[n]->nSpecies();
}
m_tlast = tnow;
}
}
void LatticeSolidPhase::setLatticeMoleFractions(int nn,
string x) {
m_lattice[nn]->setMoleFractionsByName(x);
int n, k, loc=0, nsp;
doublereal ndens;
for (n = 0; n < m_nlattice; n++) {
nsp = m_lattice[n]->nSpecies();
ndens = m_lattice[n]->molarDensity();
for (k = 0; k < nsp; k++) {
m_x[loc] = ndens * m_lattice[n]->moleFraction(k);
loc++;
}
}
setMoleFractions(DATA_PTR(m_x));
}
void LatticeSolidPhase::setParametersFromXML(const XML_Node& eosdata) {
eosdata._require("model","LatticeSolid");
XML_Node& la = eosdata.child("LatticeArray");
vector<XML_Node*> lattices;
la.getChildren("phase",lattices);
int n;
int nl = lattices.size();
m_nlattice = nl;
for (n = 0; n < nl; n++) {
XML_Node& i = *lattices[n];
m_lattice.push_back((LatticePhase*)newPhase(i));
}
}
}
}
#endif
strt += nsp;
}
}
//====================================================================================================================
void LatticeSolidPhase::getChemPotentials(doublereal* mu) const {
_updateThermo();
int strt = 0;
for (int n = 0; n < m_nlattice; n++) {
doublereal dratio = m_lattice[n]->molarDensity()/molarDensity();
m_lattice[n]->getChemPotentials(mu+strt);
scale(mu + strt, mu + strt + m_lattice[n]->nSpecies(), mu + strt, dratio);
strt += m_lattice[n]->nSpecies();
}
}
//====================================================================================================================
void LatticeSolidPhase::getStandardChemPotentials(doublereal* mu0) const {
_updateThermo();
int strt = 0;
for (int n = 0; n < m_nlattice; n++) {
doublereal dratio = m_lattice[n]->molarDensity()/molarDensity();
m_lattice[n]->getStandardChemPotentials(mu0+strt);
scale(mu0 + strt, mu0 + strt + m_lattice[n]->nSpecies(), mu0 + strt, dratio);
strt += m_lattice[n]->nSpecies();
}
}
//====================================================================================================================
void LatticeSolidPhase::initThermo() {
m_kk = nSpecies();
m_mm = nElements();
m_x.resize(m_kk);
int nsp, k, loc = 0;
doublereal ndens;
m_molar_density = 0.0;
for (int n = 0; n < m_nlattice; n++) {
nsp = m_lattice[n]->nSpecies();
ndens = m_lattice[n]->molarDensity();
for (k = 0; k < nsp; k++) {
m_x[loc] = ndens * m_lattice[n]->moleFraction(k);
loc++;
}
m_molar_density += ndens;
}
setMoleFractions(DATA_PTR(m_x));
// const vector<string>& spnames = speciesNames();
// int n, k, kl, namesize;
// int nl = m_sitedens.size();
// string s;
// m_lattice.resize(m_kk,-1);
// vector_fp conc(m_kk, 0.0);
// compositionMap xx;
// for (n = 0; n < nl; n++) {
// for (k = 0; k < m_kk; k++) {
// xx[speciesName(k)] = -1.0;
// }
// parseCompString(m_sp[n], xx);
// for (k = 0; k < m_kk; k++) {
// if (xx[speciesName(k)] != -1.0) {
// conc[k] = m_sitedens[n]*xx[speciesName(k)];
// m_lattice[k] = n;
// }
// }
// }
// for (k = 0; k < m_kk; k++) {
// if (m_lattice[k] == -1) {
// throw CanteraError("LatticeSolidPhase::"
// "setParametersFromXML","Species "+speciesName(k)
// +" not a member of any lattice.");
// }
// }
// setMoleFractions(DATA_PTR(conc));
}
//====================================================================================================================
void LatticeSolidPhase::_updateThermo() const {
doublereal tnow = temperature();
// if (fabs(molarDensity() - m_molar_density)/m_molar_density > 0.0001) {
// throw CanteraError("_updateThermo","molar density changed from "
// +fp2str(m_molar_density)+" to "+fp2str(molarDensity()));
//}
if (m_tlast != tnow) {
int n;
getMoleFractions(DATA_PTR(m_x));
int strt = 0;
for (n = 0; n < m_nlattice; n++) {
m_lattice[n]->setTemperature(tnow);
m_lattice[n]->setMoleFractions(DATA_PTR(m_x) + strt);
m_lattice[n]->setPressure(m_press);
strt += m_lattice[n]->nSpecies();
}
m_tlast = tnow;
}
}
//====================================================================================================================
void LatticeSolidPhase::setLatticeMoleFractions(int nn, std::string x) {
m_lattice[nn]->setMoleFractionsByName(x);
int n, k, loc=0, nsp;
doublereal ndens;
for (n = 0; n < m_nlattice; n++) {
nsp = m_lattice[n]->nSpecies();
ndens = m_lattice[n]->molarDensity();
for (k = 0; k < nsp; k++) {
m_x[loc] = ndens * m_lattice[n]->moleFraction(k);
loc++;
}
}
setMoleFractions(DATA_PTR(m_x));
}
//====================================================================================================================
void LatticeSolidPhase::setParametersFromXML(const XML_Node& eosdata) {
eosdata._require("model","LatticeSolid");
XML_Node& la = eosdata.child("LatticeArray");
std::vector<XML_Node*> lattices;
la.getChildren("phase",lattices);
int n;
int nl = lattices.size();
m_nlattice = nl;
for (n = 0; n < nl; n++) {
XML_Node& i = *lattices[n];
m_lattice.push_back((LatticePhase*)newPhase(i));
}
}
//====================================================================================================================
doublereal LatticeSolidPhase::err(std::string msg) const {
throw CanteraError("LatticeSolidPhase","Unimplemented " + msg);
return 0.0;
}
} // End namespace Cantera
//======================================================================================================================
#endif // End #define WITH_LATTICE_SOLID
//======================================================================================================================

188
Cantera/src/thermo/LatticeSolidPhase.h
View file

@ -27,19 +27,44 @@
#include "mix_defs.h"
#include "ThermoPhase.h"
#include "SpeciesThermo.h"
#include "LatticePhase.h"
#include "utilities.h"
namespace Cantera {
class LatticePhase;
//! Additive combination of lattice phases
//! A phase that is comprised of an additive combination of other lattice phases
/*!
* This is the main way Cantera describes semiconductors and other solid phases.
* This Thermophase object calculates its properties as a sum over other LatticePhase objects. Each of the %LatticePhase
* objects is a ThermoPhase object by itself.
*
* The sum over the LatticePhase objects is carried out by weighting each LatticePhase object
* value with the molarDensity of the LatticePhase. Then the resulting quantity is divided by
* the molar density of the total compound. The LatticeSolidPhase object therefore only contains a
* listing of the number of Lattice Phases
* that comprises the solid and it contains a value for the molar density of the entire mixture.
*
* Let's take FeS2 as an example, which may be thought of as a combination of two lattices: Fe and S lattice.
* The Fe sublattice has a molar density of 1 gmol cm-3. The S sublattice has a molar density of 2 gmol cm-3.
* We then define the LatticeSolidPhase object as having a nominal composition of FeS2, and having a
* molar density of 1 gmol cm-3. All quantities pertaining to the FeS2 compound will be have weights
* associated with the sublattices. The Fe sublattice will have a weight of 1.0 associated with it. The
* S sublattice will have a weight of 2.0 associated with it.
*
* Currently, the molar density is set to a constant.
*
* The results from this LatticeSolidPhase model reduces to the LatticePhase model when there is one
* lattice phase and the molar densities of the sublattice and the molar density within the LatticeSolidPhase
* have the same values.
*
* The mole fraction vector has been redefined within the LatticeSolidPhase object. The mole fractions sum
* to one within each of the individual lattice phases. The routine getMoleFraction() and setMoleFraction()
* have been redefined to use this convention.
*
*/
class LatticeSolidPhase : public ThermoPhase {
class LatticeSolidPhase : public ThermoPhase {
public:
@ -77,41 +102,166 @@ namespace Cantera {
*/
virtual int eosType() const { return cLatticeSolid; }
//! This method returns the convention used in specification
//! of the standard state, of which there are currently two,
//! temperature based, and variable pressure based.
/*!
* All of the thermo is determined by slave %ThermoPhase routines.
*/
virtual int standardStateConvention() const {
return cSS_CONVENTION_SLAVE;
}
//! Return the Molar Enthalpy. Units: J/kmol.
/*!
* For an ideal solution,
* \f[
* \hat h(T,P) = \sum_k X_k \hat h^0_k(T),
* \f]
* and is a function only of temperature.
* The standard-state pure-species Enthalpies
* \f$ \hat h^0_k(T) \f$ are computed by the species thermodynamic
* property manager.
* The molar enthalpy is determined by the following formula, where \f$ C_n \f$ is the
* lattice molar density of the nth lattice, and \f$ C_T \f$ is the molar density
* of the solid compound.
*
* \see SpeciesThermo
* \f[
* \tilde h(T,P) = \frac{\sum_n C_n \tilde h_n(T,P) }{C_T},
* \f]
*
* \f$ \tilde h_n(T,P) \f$ is the enthalpy of the n<SUP>th</SUP> lattice.
*
* units J/kmol
*/
virtual doublereal enthalpy_mole() const;
//! Return the Molar Internal Energy. Units: J/kmol.
/*!
* The molar internal energy is determined by the following formula, where \f$ C_n \f$ is the
* lattice molar density of the nth lattice, and \f$ C_T \f$ is the molar density
* of the solid compound.
*
* \f[
* \tilde u(T,P) = \frac{\sum_n C_n \tilde u_n(T,P) }{C_T},
* \f]
*
* \f$ \tilde u_n(T,P) \f$ is the internal energy of the n<SUP>th</SUP> lattice.
*
* units J/kmol
*/
virtual doublereal intEnergy_mole() const;
//! Return the Molar Entropy. Units: J/kmol/K.
/*!
* The molar entropy is determined by the following formula, where \f$ C_n \f$ is the
* lattice molar density of the nth lattice, and \f$ C_T \f$ is the molar density
* of the solid compound.
*
* \f[
* \tilde s(T,P) = \frac{\sum_n C_n \tilde s_n(T,P) }{C_T},
* \f]
*
* \f$ \tilde s_n(T,P) \f$ is the molar entropy of the n<SUP>th</SUP> lattice.
*
* units J/kmol/K
*/
virtual doublereal entropy_mole() const;
//! Return the Molar Enthalpy. Units: J/kmol.
/*!
* The molar enthalpy is determined by the following formula, where \f$ C_n \f$ is the
* lattice molar density of the nth lattice, and \f$ C_T \f$ is the molar density
* of the solid compound.
*
* \f[
* \tilde h(T,P) = \frac{\sum_n C_n \tilde h_n(T,P) }{C_T},
* \f]
*
* \f$ \tilde h_n(T,P) \f$ is the enthalpy of the n<SUP>th</SUP> lattice.
*
* units J/kmol
*/
virtual doublereal gibbs_mole() const;
//! Return the constant pressure heat capacity. Units: J/kmol/K
/*!
* The molar constant pressure heat capacity is determined by the following formula, where \f$ C_n \f$ is the
* lattice molar density of the nth lattice, and \f$ C_T \f$ is the molar density
* of the solid compound.
*
* \f[
* \tilde c_{p,n}(T,P) = \frac{\sum_n C_n \tilde c_{p,n}(T,P) }{C_T},
* \f]
*
* \f$ \tilde c_{p,n}(T,P) \f$ is the heat capacity of the n<SUP>th</SUP> lattice.
*
* units J/kmol/K
*/
virtual doublereal cp_mole() const;
//! Return the constant volume heat capacity. Units: J/kmol/K
/*!
* The molar constant volume heat capacity is determined by the following formula, where \f$ C_n \f$ is the
* lattice molar density of the nth lattice, and \f$ C_T \f$ is the molar density
* of the solid compound.
*
* \f[
* \tilde c_{v,n}(T,P) = \frac{\sum_n C_n \tilde c_{v,n}(T,P) }{C_T},
* \f]
*
* \f$ \tilde c_{v,n}(T,P) \f$ is the heat capacity of the n<SUP>th</SUP> lattice.
*
* units J/kmol/K
*/
virtual doublereal cv_mole() const {
return cp_mole();
}
//! Report the Pressure. Units: Pa.
/*!
* This method simply returns the storred pressure value.
*/
virtual doublereal pressure() const {
return m_press;
}
//! Set the pressure at constant temperature. Units: Pa.
/*!
*
* @param p Pressure (units - Pa)
*/
virtual void setPressure(doublereal p) {
m_press = p;
setMolarDensity(m_molar_density);
}
virtual void setMoleFractions(const doublereal *x);
virtual void getMoleFractions(doublereal *x) const;
doublereal moleFraction(const int k) const {
return err("not implemented");
}
void getMassFractions(doublereal* const y) const {
err("not implemented");
}
doublereal massFraction(const int k) const {
return err("not implemented");
}
virtual void setMassFractions(const doublereal *y) {
err("not implemented");
}
virtual void setMassFractions_NoNorm(const doublereal* const y) {
err("not implemented");
}
void getConcentrations(doublereal* const c) const {
err("not implemented");
}
doublereal concentration(int k) const {
return err("not implemented");
}
virtual void setConcentrations(const doublereal* const conc) {
err("not implemented");
}
virtual void getActivityConcentrations(doublereal* c) const;
@ -145,6 +295,15 @@ namespace Cantera {
}
#endif
private:
//! error routine
/*!
* @param msg Message
*
* @return nothing
*/
doublereal err(std::string msg) const;
protected:
int m_mm;
@ -164,5 +323,6 @@ namespace Cantera {
};
}
#endif
#endif // #ifdef WITH_LATTICE_SOLID
#endif

2
Cantera/src/thermo/ThermoFactory.cpp
View file

@ -627,7 +627,7 @@ namespace Cantera {
// Perform any required subclass-specific initialization
// that requires the XML phase object
string id = "";
std::string id = "";
th->initThermoXML(phase, id);
return true;

10
Cantera/src/thermo/ThermoPhase.h
View file

@ -37,9 +37,11 @@ namespace Cantera {
*/
//@{
//! Standard state uses the molar convention
const int cSS_CONVENTION_TEMPERATURE = 0;
const int cSS_CONVENTION_TEMPERATURE = 0;
//! Standard state uses the molality convention
const int cSS_CONVENTION_VPSS = 1;
const int cSS_CONVENTION_VPSS = 1;
//! Standard state thermodynamics is obtained from slave %ThermoPhase objects
const int cSS_CONVENTION_SLAVE = 2;
//@}
@ -1085,6 +1087,10 @@ namespace Cantera {
*
* - Variable Pressure and Temperature -based activities
* cSS_CONVENTION_VPSS 1
*
* - Thermodynamics is set via slave ThermoPhase objects with
* nothing being carried out at this %ThermoPhase object level
* cSS_CONVENTION_SLAVE 2
*/
virtual int standardStateConvention() const;