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[Thermo] Simplify adding species for most phase types

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Where possible, extend arrays as species are added rather than requiring a
later call to initThermo(). For phases that do not require any data except
that which is included in the Species objects themselves (notably, this
includes IdealGasPhase), species can now be added dynamically without
affecting the phase state.
This commit is contained in:
Ray Speth 2016-04-15 20:18:09 -04:00
parent 7ee47585ae
commit 9c4a0baa55
32 changed files with 216 additions and 293 deletions
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2
include/cantera/thermo/ConstDensityThermo.h
View file

@ -121,7 +121,7 @@ public:
return m_cp0_R;
}
virtual void initThermo();
virtual bool addSpecies(shared_ptr<Species> spec);
virtual void setParameters(int n, doublereal* const c) {
setDensity(c[0]);

17
include/cantera/thermo/DebyeHuckel.h
View file

@ -829,7 +829,7 @@ public:
* -------------- Utilities -------------------------------
*/
virtual void initThermo();
virtual bool addSpecies(shared_ptr<Species> spec);
virtual void initThermoXML(XML_Node& phaseNode, const std::string& id);
//! Return the Debye Huckel constant as a function of temperature
@ -1112,14 +1112,6 @@ protected:
*/
vector_fp m_B_Dot;
/**
* These are coefficients to describe the increase in activity coeff for
* non-polar molecules due to the electrolyte becoming stronger (the
* so-called salt-out effect)
*/
vector_fp m_npActCoeff;
//! Pointer to the Water standard state object
/*!
* derived from the equation of state for water.
@ -1180,13 +1172,6 @@ protected:
mutable vector_fp m_dlnActCoeffMolaldP;
private:
//! Initialize the internal lengths.
/*!
* This internal function adjusts the lengths of arrays based on
* the number of species.
*/
void initLengths();
//! Calculate the log activity coefficients
/*!
* This function updates the internally stored natural logarithm of the

7
include/cantera/thermo/GibbsExcessVPSSTP.h
View file

@ -244,12 +244,7 @@ public:
virtual void setConcentrations(const doublereal* const c);
//@}
virtual void initThermo();
private:
//! Initialize lengths of local variables after all species have
//! been identified.
void initLengths();
virtual bool addSpecies(shared_ptr<Species> spec);
protected:
//! utility routine to check mole fraction sum

2
include/cantera/thermo/IdealGasPhase.h
View file

@ -605,7 +605,7 @@ public:
//@}
virtual void initThermo();
virtual bool addSpecies(shared_ptr<Species> spec);
virtual void setToEquilState(const doublereal* lambda_RT);
protected:

8
include/cantera/thermo/IdealMolalSoln.h
View file

@ -412,7 +412,7 @@ public:
// -------------- Utilities -------------------------------
virtual void initThermo();
virtual bool addSpecies(shared_ptr<Species> spec);
virtual void initThermoXML(XML_Node& phaseNode, const std::string& id="");
@ -513,12 +513,6 @@ private:
*/
void s_updateIMS_lnMolalityActCoeff() const;
//! This internal function adjusts the lengths of arrays.
/*!
* This function is not virtual nor is it inherited
*/
void initLengths();
//! Calculate parameters for cutoff treatments of activity coefficients
/*!
* Some cutoff treatments for the activity coefficients actually require

5
include/cantera/thermo/IdealSolidSolnPhase.h
View file

@ -619,8 +619,8 @@ public:
/// @name Utility Functions
//@{
virtual bool addSpecies(shared_ptr<Species> spec);
virtual void initThermoXML(XML_Node& phaseNode, const std::string& id);
virtual void setToEquilState(const doublereal* lambda_RT);
/**
@ -718,9 +718,6 @@ private:
*/
void _updateThermo() const;
//! This internal function adjusts the lengths of arrays
void initLengths();
//@}
};
}

9
include/cantera/thermo/IdealSolnGasVPSS.h
View file

@ -144,18 +144,11 @@ public:
*/
//@{
virtual bool addSpecies(shared_ptr<Species> spec);
virtual void setParametersFromXML(const XML_Node& thermoNode);
virtual void initThermo();
virtual void setToEquilState(const doublereal* lambda_RT);
virtual void initThermoXML(XML_Node& phaseNode, const std::string& id);
private:
//! @internal Initialize the internal lengths in this object.
/*!
* Note this is not a virtual function and only handles this object
*/
void initLengths();
//@}
protected:

2
include/cantera/thermo/LatticePhase.h
View file

@ -625,7 +625,7 @@ public:
/// @name Utilities for Initialization of the Object
//@{
virtual void initThermo();
virtual bool addSpecies(shared_ptr<Species> spec);
virtual void initThermoXML(XML_Node& phaseNode, const std::string& id);
//! Set the equation of state parameters from the argument list

4
include/cantera/thermo/LatticeSolidPhase.h
View file

@ -421,11 +421,9 @@ public:
virtual void getGibbs_RT_ref(doublereal* grt) const;
virtual void getGibbs_ref(doublereal* g) const;
virtual bool addSpecies(shared_ptr<Species> spec);
virtual void initThermo();
//! Initialize vectors that depend on the number of species and sublattices
void initLengths();
//! Add in species from Slave phases
/*!
* This hook is used for cSS_CONVENTION_SLAVE phases

8
include/cantera/thermo/MixtureFugacityTP.h
View file

@ -372,14 +372,8 @@ public:
*/
//@{
virtual bool addSpecies(shared_ptr<Species> spec);
virtual void setStateFromXML(const XML_Node& state);
virtual void initThermo();
virtual void initThermoXML(XML_Node& phaseNode, const std::string& id);
private:
//! @internal Initialize the internal lengths in this object.
void initLengths();
//@}
protected:
//! @name Special Functions for fugacity classes

6
include/cantera/thermo/MolalityVPSSTP.h
View file

@ -485,8 +485,8 @@ public:
/// see importPhase().
//@{
virtual bool addSpecies(shared_ptr<Species> spec);
virtual void initThermo();
virtual void initThermoXML(XML_Node& phaseNode, const std::string& id);
//@}
@ -567,10 +567,6 @@ private:
*/
virtual size_t findCLMIndex() const;
//! Initialize lengths of local variables after all species have been
//! identified.
void initLengths();
protected:
//! Index of the solvent. Currently the index of the solvent is hard-coded

7
include/cantera/thermo/Phase.h
View file

@ -686,6 +686,13 @@ public:
//! Add a Species to this Phase. Returns `true` if the species was
//! successfully added, or `false` if the species was ignored.
//!
//! Derived classes which need to size arrays according to the number of
//! species should overload this method. The derived class implementation
//! should call the base class method, and, if this returns `true`
//! (indicating that the species has been added), adjust their array sizes
//! accordingly.
//!
//! @see ignoreUndefinedElements addUndefinedElements throwUndefinedElements
virtual bool addSpecies(shared_ptr<Species> spec);

7
include/cantera/thermo/RedlichKwongMFTP.h
View file

@ -190,8 +190,8 @@ public:
*/
//@{
virtual bool addSpecies(shared_ptr<Species> spec);
virtual void setParametersFromXML(const XML_Node& thermoNode);
virtual void initThermo();
virtual void setToEquilState(const doublereal* lambda_RT);
virtual void initThermoXML(XML_Node& phaseNode, const std::string& id);
@ -211,11 +211,6 @@ private:
*/
void readXMLCrossFluid(XML_Node& pureFluidParam);
//! @internal Initialize the internal lengths in this object.
/*!
* Note this is not a virtual function and only handles this object
*/
void initLengths();
// @}
protected:

8
include/cantera/thermo/SingleSpeciesTP.h
View file

@ -252,13 +252,7 @@ public:
doublereal tol = 1.e-8);
//@}
/**
* @copydoc ThermoPhase::initThermo
*
* This version sets the mole fraction vector to x[0] = 1.0, and then
* calls the ThermoPhase::initThermo() function.
*/
virtual void initThermo();
virtual bool addSpecies(shared_ptr<Species> spec);
protected:
//! The current pressure of the solution (Pa). It gets initialized to 1 atm.

3
include/cantera/thermo/SurfPhase.h
View file

@ -293,8 +293,7 @@ public:
*/
virtual void setParametersFromXML(const XML_Node& thermoData);
//! Initialize the SurfPhase object after all species have been set up
virtual void initThermo();
virtual bool addSpecies(shared_ptr<Species> spec);
//! Set the initial state of the Surface Phase from an XML_Node
/*!

1
include/cantera/thermo/ThermoPhase.h
View file

@ -1381,7 +1381,6 @@ public:
*/
//@{
using Phase::addSpecies;
virtual bool addSpecies(shared_ptr<Species> spec);
virtual void modifySpecies(size_t k, shared_ptr<Species> spec);

17
src/thermo/ConstDensityThermo.cpp
View file

@ -109,14 +109,17 @@ void ConstDensityThermo::getStandardChemPotentials(doublereal* mu0) const
getPureGibbs(mu0);
}
void ConstDensityThermo::initThermo()
bool ConstDensityThermo::addSpecies(shared_ptr<Species> spec)
{
ThermoPhase::initThermo();
m_h0_RT.resize(m_kk);
m_g0_RT.resize(m_kk);
m_cp0_R.resize(m_kk);
m_s0_R.resize(m_kk);
m_pp.resize(m_kk);
bool added = ThermoPhase::addSpecies(spec);
if (added) {
m_h0_RT.push_back(0.0);
m_g0_RT.push_back(0.0);
m_cp0_R.push_back(0.0);
m_s0_R.push_back(0.0);
m_pp.push_back(0.0);
}
return added;
}
void ConstDensityThermo::_updateThermo() const

55
src/thermo/DebyeHuckel.cpp
View file

@ -100,7 +100,6 @@ DebyeHuckel& DebyeHuckel::operator=(const DebyeHuckel& b)
m_formDH = b.m_formDH;
m_formGC = b.m_formGC;
m_Aionic = b.m_Aionic;
m_npActCoeff = b.m_npActCoeff;
m_IionicMolality = b.m_IionicMolality;
m_maxIionicStrength = b.m_maxIionicStrength;
m_useHelgesonFixedForm= b.m_useHelgesonFixedForm;
@ -109,7 +108,6 @@ DebyeHuckel& DebyeHuckel::operator=(const DebyeHuckel& b)
m_A_Debye = b.m_A_Debye;
m_B_Debye = b.m_B_Debye;
m_B_Dot = b.m_B_Dot;
m_npActCoeff = b.m_npActCoeff;
// This is an internal shallow copy of the PDSS_Water pointer
m_waterSS = dynamic_cast<PDSS_Water*>(providePDSS(0));
@ -400,16 +398,6 @@ void DebyeHuckel::getPartialMolarCp(doublereal* cpbar) const
// -------------- Utilities -------------------------------
void DebyeHuckel::initThermo()
{
MolalityVPSSTP::initThermo();
m_npActCoeff.resize(3);
m_npActCoeff[0] = 0.1127;
m_npActCoeff[1] = -0.01049;
m_npActCoeff[2] = 1.545E-3;
initLengths();
}
//! Utility function to assign an integer value from a string for the
//! ElectrolyteSpeciesType field.
/*!
@ -542,10 +530,6 @@ void DebyeHuckel::initThermoXML(XML_Node& phaseNode, const std::string& id_)
" should be first species");
}
// Initialize all of the lengths of arrays in the object now that we know
// what species are in the phase.
initThermo();
// Now go get the specification of the standard states for species in the
// solution. This includes the molar volumes data blocks for incompressible
// species.
@ -727,6 +711,7 @@ void DebyeHuckel::initThermoXML(XML_Node& phaseNode, const std::string& id_)
if (acNode.hasChild("DHBetaMatrix")) {
if (m_formDH == DHFORM_BETAIJ ||
m_formDH == DHFORM_PITZER_BETAIJ) {
m_Beta_ij.resize(m_kk, m_kk, 0.0);
XML_Node& irNode = acNode.child("DHBetaMatrix");
const vector<string>& sn = speciesNames();
getMatrixValues(irNode, sn, sn, m_Beta_ij, true, true);
@ -942,31 +927,35 @@ double DebyeHuckel::AionicRadius(int k) const
// ------------ Private and Restricted Functions ------------------
void DebyeHuckel::initLengths()
bool DebyeHuckel::addSpecies(shared_ptr<Species> spec)
{
m_electrolyteSpeciesType.resize(m_kk, cEST_polarNeutral);
m_speciesSize.resize(m_kk);
m_Aionic.resize(m_kk, 0.0);
m_lnActCoeffMolal.resize(m_kk, 0.0);
m_dlnActCoeffMolaldT.resize(m_kk, 0.0);
m_d2lnActCoeffMolaldT2.resize(m_kk, 0.0);
m_dlnActCoeffMolaldP.resize(m_kk, 0.0);
m_B_Dot.resize(m_kk, 0.0);
m_pp.resize(m_kk, 0.0);
m_tmpV.resize(m_kk, 0.0);
if (m_formDH == DHFORM_BETAIJ ||
m_formDH == DHFORM_PITZER_BETAIJ) {
m_Beta_ij.resize(m_kk, m_kk, 0.0);
bool added = MolalityVPSSTP::addSpecies(spec);
if (added) {
m_electrolyteSpeciesType.push_back(cEST_polarNeutral);
m_speciesSize.push_back(0.0);
m_Aionic.push_back(0.0);
m_lnActCoeffMolal.push_back(0.0);
m_dlnActCoeffMolaldT.push_back(0.0);
m_d2lnActCoeffMolaldT2.push_back(0.0);
m_dlnActCoeffMolaldP.push_back(0.0);
m_B_Dot.push_back(0.0);
m_pp.push_back(0.0);
m_tmpV.push_back(0.0);
}
return added;
}
double DebyeHuckel::_nonpolarActCoeff(double IionicMolality) const
{
// These are coefficients to describe the increase in activity coeff for
// non-polar molecules due to the electrolyte becoming stronger (the so-
// called salt-out effect)
const static double npActCoeff[] = {0.1127, -0.01049, 1.545E-3};
double I2 = IionicMolality * IionicMolality;
double l10actCoeff =
m_npActCoeff[0] * IionicMolality +
m_npActCoeff[1] * I2 +
m_npActCoeff[2] * I2 * IionicMolality;
npActCoeff[0] * IionicMolality +
npActCoeff[1] * I2 +
npActCoeff[2] * I2 * IionicMolality;
return pow(10.0 , l10actCoeff);
}

33
src/thermo/GibbsExcessVPSSTP.cpp
View file

@ -157,23 +157,24 @@ double GibbsExcessVPSSTP::checkMFSum(const doublereal* const x) const
return norm;
}
void GibbsExcessVPSSTP::initThermo()
bool GibbsExcessVPSSTP::addSpecies(shared_ptr<Species> spec)
{
initLengths();
VPStandardStateTP::initThermo();
getMoleFractions(moleFractions_.data());
}
void GibbsExcessVPSSTP::initLengths()
{
moleFractions_.resize(m_kk);
lnActCoeff_Scaled_.resize(m_kk);
dlnActCoeffdT_Scaled_.resize(m_kk);
d2lnActCoeffdT2_Scaled_.resize(m_kk);
dlnActCoeffdlnX_diag_.resize(m_kk);
dlnActCoeffdlnN_diag_.resize(m_kk);
dlnActCoeffdlnN_.resize(m_kk, m_kk);
m_pp.resize(m_kk);
bool added = VPStandardStateTP::addSpecies(spec);
if (added) {
if (m_kk == 1) {
moleFractions_.push_back(1.0);
} else {
moleFractions_.push_back(0.0);
}
lnActCoeff_Scaled_.push_back(0.0);
dlnActCoeffdT_Scaled_.push_back(0.0);
d2lnActCoeffdT2_Scaled_.push_back(0.0);
dlnActCoeffdlnX_diag_.push_back(0.0);
dlnActCoeffdlnN_diag_.push_back(0.0);
dlnActCoeffdlnN_.resize(m_kk, m_kk);
m_pp.push_back(0.0);
}
return added;
}
} // end of namespace Cantera

23
src/thermo/IdealGasPhase.cpp
View file

@ -261,16 +261,21 @@ void IdealGasPhase::getStandardVolumes_ref(doublereal* vol) const
}
}
void IdealGasPhase::initThermo()
bool IdealGasPhase::addSpecies(shared_ptr<Species> spec)
{
ThermoPhase::initThermo();
m_p0 = refPressure();
m_h0_RT.resize(m_kk);
m_g0_RT.resize(m_kk);
m_expg0_RT.resize(m_kk);
m_cp0_R.resize(m_kk);
m_s0_R.resize(m_kk);
m_pp.resize(m_kk);
bool added = ThermoPhase::addSpecies(spec);
if (added) {
if (m_kk == 1) {
m_p0 = refPressure();
}
m_h0_RT.push_back(0.0);
m_g0_RT.push_back(0.0);
m_expg0_RT.push_back(0.0);
m_cp0_R.push_back(0.0);
m_s0_R.push_back(0.0);
m_pp.push_back(0.0);
}
return added;
}
void IdealGasPhase::setToEquilState(const doublereal* mu_RT)

20
src/thermo/IdealMolalSoln.cpp
View file

@ -393,10 +393,16 @@ void IdealMolalSoln::getPartialMolarCp(doublereal* cpbar) const
// -------------- Utilities -------------------------------
void IdealMolalSoln::initThermo()
bool IdealMolalSoln::addSpecies(shared_ptr<Species> spec)
{
initLengths();
MolalityVPSSTP::initThermo();
bool added = MolalityVPSSTP::addSpecies(spec);
if (added) {
m_pp.push_back(0.0);
m_speciesMolarVolume.push_back(0.0);
m_tmpV.push_back(0.0);
IMS_lnActCoeffMolal_.push_back(0.0);
}
return added;
}
void IdealMolalSoln::initThermoXML(XML_Node& phaseNode, const std::string& id_)
@ -641,14 +647,6 @@ void IdealMolalSoln::s_updateIMS_lnMolalityActCoeff() const
}
}
void IdealMolalSoln::initLengths()
{
m_pp.resize(m_kk);
m_speciesMolarVolume.resize(m_kk);
m_tmpV.resize(m_kk);
IMS_lnActCoeffMolal_.resize(m_kk);
}
void IdealMolalSoln::calcIMSCutoffParams_()
{
IMS_afCut_ = 1.0 / (std::exp(1.0) * IMS_gamma_k_min_);

45
src/thermo/IdealSolidSolnPhase.cpp
View file

@ -450,6 +450,30 @@ const vector_fp& IdealSolidSolnPhase::entropy_R_ref() const
// Utility Functions
bool IdealSolidSolnPhase::addSpecies(shared_ptr<Species> spec)
{
bool added = ThermoPhase::addSpecies(spec);
if (added) {
if (m_kk == 1) {
// Obtain the reference pressure by calling the ThermoPhase function
// refPressure, which in turn calls the species thermo reference
// pressure function of the same name.
m_Pref = refPressure();
}
m_h0_RT.push_back(0.0);
m_g0_RT.push_back(0.0);
m_expg0_RT.push_back(0.0);
m_cp0_R.push_back(0.0);
m_s0_R.push_back(0.0);
m_pe.push_back(0.0);;
m_pp.push_back(0.0);
m_speciesMolarVolume.push_back(0.0);
}
return added;
}
void IdealSolidSolnPhase::initThermoXML(XML_Node& phaseNode, const std::string& id_)
{
if (id_.size() > 0 && phaseNode.id() != id_) {
@ -495,10 +519,6 @@ void IdealSolidSolnPhase::initThermoXML(XML_Node& phaseNode, const std::string&
"Unspecified standardConc model");
}
// Initialize all of the lengths now that we know how many species
// there are in the phase.
initLengths();
// Now go get the molar volumes
XML_Node& speciesList = phaseNode.child("speciesArray");
XML_Node* speciesDB = get_XML_NameID("speciesData", speciesList["datasrc"],
@ -514,23 +534,6 @@ void IdealSolidSolnPhase::initThermoXML(XML_Node& phaseNode, const std::string&
ThermoPhase::initThermoXML(phaseNode, id_);
}
void IdealSolidSolnPhase::initLengths()
{
// Obtain the reference pressure by calling the ThermoPhase function
// refPressure, which in turn calls the species thermo reference pressure
// function of the same name.
m_Pref = refPressure();
m_h0_RT.resize(m_kk);
m_g0_RT.resize(m_kk);
m_expg0_RT.resize(m_kk);
m_cp0_R.resize(m_kk);
m_s0_R.resize(m_kk);
m_pe.resize(m_kk, 0.0);
m_pp.resize(m_kk);
m_speciesMolarVolume.resize(m_kk);
}
void IdealSolidSolnPhase::setToEquilState(const doublereal* lambda_RT)
{
const vector_fp& grt = gibbs_RT_ref();

16
src/thermo/IdealSolnGasVPSS.cpp
View file

@ -233,12 +233,6 @@ void IdealSolnGasVPSS::getPartialMolarVolumes(doublereal* vbar) const
getStandardVolumes(vbar);
}
void IdealSolnGasVPSS::initThermo()
{
initLengths();
VPStandardStateTP::initThermo();
}
void IdealSolnGasVPSS::setToEquilState(const doublereal* mu_RT)
{
updateStandardStateThermo();
@ -268,15 +262,17 @@ void IdealSolnGasVPSS::setToEquilState(const doublereal* mu_RT)
setState_PX(pres, &m_pp[0]);
}
void IdealSolnGasVPSS::initLengths()
bool IdealSolnGasVPSS::addSpecies(shared_ptr<Species> spec)
{
m_pp.resize(m_kk, 0.0);
bool added = VPStandardStateTP::addSpecies(spec);
if (added) {
m_pp.push_back(0.0);
}
return added;
}
void IdealSolnGasVPSS::initThermoXML(XML_Node& phaseNode, const std::string& id_)
{
IdealSolnGasVPSS::initLengths();
if (phaseNode.hasChild("thermo")) {
XML_Node& thermoNode = phaseNode.child("thermo");
std::string model = thermoNode["model"];

22
src/thermo/LatticePhase.cpp
View file

@ -277,16 +277,20 @@ const vector_fp& LatticePhase::cp_R_ref() const
return m_cp0_R;
}
void LatticePhase::initThermo()
bool LatticePhase::addSpecies(shared_ptr<Species> spec)
{
m_Pref = refPressure();
m_h0_RT.resize(m_kk);
m_g0_RT.resize(m_kk);
m_cp0_R.resize(m_kk);
m_s0_R.resize(m_kk);
m_speciesMolarVolume.resize(m_kk, 0.0);
ThermoPhase::initThermo();
bool added = ThermoPhase::addSpecies(spec);
if (added) {
if (m_kk == 1) {
m_Pref = refPressure();
}
m_h0_RT.push_back(0.0);
m_g0_RT.push_back(0.0);
m_cp0_R.push_back(0.0);
m_s0_R.push_back(0.0);
m_speciesMolarVolume.push_back(0.0);
}
return added;
}
void LatticePhase::initThermoXML(XML_Node& phaseNode, const std::string& id_)

14
src/thermo/LatticeSolidPhase.cpp
View file

@ -360,7 +360,7 @@ void LatticeSolidPhase::installSlavePhases(XML_Node* phaseNode)
void LatticeSolidPhase::initThermo()
{
initLengths();
lkstart_.resize(m_lattice.size() + 1);
size_t loc = 0;
for (size_t n = 0; n < m_lattice.size(); n++) {
size_t nsp = m_lattice[n]->nSpecies();
@ -375,12 +375,14 @@ void LatticeSolidPhase::initThermo()
ThermoPhase::initThermo();
}
void LatticeSolidPhase::initLengths()
bool LatticeSolidPhase::addSpecies(shared_ptr<Species> spec)
{
theta_.resize(m_lattice.size(), 0);
lkstart_.resize(m_lattice.size() + 1);
m_x.resize(m_kk, 0.0);
tmpV_.resize(m_kk, 0.0);
bool added = ThermoPhase::addSpecies(spec);
if (added) {
m_x.push_back(0.0);
tmpV_.push_back(0.0);
}
return added;
}
void LatticeSolidPhase::_updateThermo() const

33
src/thermo/MixtureFugacityTP.cpp
View file

@ -249,20 +249,21 @@ void MixtureFugacityTP::setStateFromXML(const XML_Node& state)
}
}
void MixtureFugacityTP::initThermo()
bool MixtureFugacityTP::addSpecies(shared_ptr<Species> spec)
{
initLengths();
ThermoPhase::initThermo();
}
void MixtureFugacityTP::initLengths()
{
moleFractions_.resize(m_kk, 0.0);
moleFractions_[0] = 1.0;
m_h0_RT.resize(m_kk, 0.0);
m_cp0_R.resize(m_kk, 0.0);
m_g0_RT.resize(m_kk, 0.0);
m_s0_R.resize(m_kk, 0.0);
bool added = ThermoPhase::addSpecies(spec);
if (added) {
if (m_kk == 1) {
moleFractions_.push_back(1.0);
} else {
moleFractions_.push_back(0.0);
}
m_h0_RT.push_back(0.0);
m_cp0_R.push_back(0.0);
m_g0_RT.push_back(0.0);
m_s0_R.push_back(0.0);
}
return added;
}
void MixtureFugacityTP::setTemperature(const doublereal temp)
@ -409,12 +410,6 @@ void MixtureFugacityTP::setState_TPX(doublereal t, doublereal p, const doublerea
setState_TP(t,p);
}
void MixtureFugacityTP::initThermoXML(XML_Node& phaseNode, const std::string& id_)
{
MixtureFugacityTP::initLengths();
ThermoPhase::initThermoXML(phaseNode, id_);
}
doublereal MixtureFugacityTP::z() const
{
return pressure() * meanMolecularWeight() / (density() * RT());

27
src/thermo/MolalityVPSSTP.cpp
View file

@ -325,12 +325,8 @@ void MolalityVPSSTP::setState_TPM(doublereal t, doublereal p, const std::string&
void MolalityVPSSTP::initThermo()
{
initLengths();
VPStandardStateTP::initThermo();
// The solvent defaults to species 0
setSolvent(0);
// Find the Cl- species
m_indexCLM = findCLMIndex();
}
@ -401,20 +397,17 @@ size_t MolalityVPSSTP::findCLMIndex() const
return indexCLM;
}
// Initialize lengths of local variables after all species have
// been identified.
void MolalityVPSSTP::initLengths()
bool MolalityVPSSTP::addSpecies(shared_ptr<Species> spec)
{
m_molalities.resize(m_kk);
}
void MolalityVPSSTP::initThermoXML(XML_Node& phaseNode, const std::string& id_)
{
initLengths();
// The solvent defaults to species 0
setSolvent(0);
VPStandardStateTP::initThermoXML(phaseNode, id_);
bool added = VPStandardStateTP::addSpecies(spec);
if (added) {
if (m_kk == 1) {
// The solvent defaults to species 0
setSolvent(0);
}
m_molalities.push_back(0.0);
}
return added;
}
std::string MolalityVPSSTP::report(bool show_thermo, doublereal threshold) const

1
src/thermo/Phase.cpp
View file

@ -834,6 +834,7 @@ bool Phase::addSpecies(shared_ptr<Species> spec) {
m_y.push_back(0.0);
m_ym.push_back(0.0);
}
invalidateCache();
return true;
}

41
src/thermo/RedlichKwongMFTP.cpp
View file

@ -34,6 +34,7 @@ RedlichKwongMFTP::RedlichKwongMFTP() :
m_b_current(0.0),
m_a_current(0.0),
NSolns_(0),
Vroot_{0.0, 0.0, 0.0},
dpdV_(0.0),
dpdT_(0.0)
{
@ -45,6 +46,7 @@ RedlichKwongMFTP::RedlichKwongMFTP(const std::string& infile, const std::string&
m_b_current(0.0),
m_a_current(0.0),
NSolns_(0),
Vroot_{0.0, 0.0, 0.0},
dpdV_(0.0),
dpdT_(0.0)
{
@ -57,6 +59,7 @@ RedlichKwongMFTP::RedlichKwongMFTP(XML_Node& phaseRefRoot, const std::string& id
m_b_current(0.0),
m_a_current(0.0),
NSolns_(0),
Vroot_{0.0, 0.0, 0.0},
dpdV_(0.0),
dpdT_(0.0)
{
@ -541,16 +544,6 @@ doublereal RedlichKwongMFTP::critDensity() const
return mmw / vc;
}
void RedlichKwongMFTP::initThermo()
{
Vroot_[0] = 0.0;
Vroot_[1] = 0.0;
Vroot_[2] = 0.0;
initLengths();
MixtureFugacityTP::initThermo();
}
void RedlichKwongMFTP::setToEquilState(const doublereal* mu_RT)
{
double tmp, tmp2;
@ -581,27 +574,29 @@ void RedlichKwongMFTP::setToEquilState(const doublereal* mu_RT)
setState_PX(pres, &m_pp[0]);
}
void RedlichKwongMFTP::initLengths()
bool RedlichKwongMFTP::addSpecies(shared_ptr<Species> spec)
{
a_vec_Curr_.resize(m_kk * m_kk, 0.0);
b_vec_Curr_.resize(m_kk, 0.0);
bool added = MixtureFugacityTP::addSpecies(spec);
if (added) {
a_vec_Curr_.resize(m_kk * m_kk, 0.0);
b_vec_Curr_.push_back(0.0);
a_coeff_vec.resize(2, m_kk * m_kk, 0.0);
a_coeff_vec.resize(2, m_kk * m_kk, 0.0);
m_pc_Species.resize(m_kk, 0.0);
m_tc_Species.resize(m_kk, 0.0);
m_vc_Species.resize(m_kk, 0.0);
m_pc_Species.push_back(0.0);
m_tc_Species.push_back(0.0);
m_vc_Species.push_back(0.0);
m_pp.resize(m_kk, 0.0);
m_tmpV.resize(m_kk, 0.0);
m_partialMolarVolumes.resize(m_kk, 0.0);
dpdni_.resize(m_kk, 0.0);
m_pp.push_back(0.0);
m_tmpV.push_back(0.0);
m_partialMolarVolumes.push_back(0.0);
dpdni_.push_back(0.0);
}
return added;
}
void RedlichKwongMFTP::initThermoXML(XML_Node& phaseNode, const std::string& id)
{
RedlichKwongMFTP::initLengths();
// Check the model parameter for the Redlich-Kwong equation of state
// two are allowed
// RedlichKwong mixture of species, each of which are RK fluids

32
src/thermo/SingleSpeciesTP.cpp
View file

@ -20,7 +20,10 @@ namespace Cantera
{
SingleSpeciesTP::SingleSpeciesTP() :
m_press(OneAtm),
m_p0(OneAtm)
m_p0(OneAtm),
m_h0_RT(1),
m_cp0_R(1),
m_s0_R(1)
{
}
@ -276,25 +279,18 @@ void SingleSpeciesTP::setState_SV(doublereal s, doublereal v,
throw CanteraError("setState_SV","no convergence. dt = {}", dt);
}
void SingleSpeciesTP::initThermo()
bool SingleSpeciesTP::addSpecies(shared_ptr<Species> spec)
{
// Make sure there is one and only one species in this phase.
if (nSpecies() != 1) {
throw CanteraError("initThermo",
"stoichiometric substances may only contain one species.");
if (m_kk != 0) {
throw CanteraError("SingleSpeciesTP::addSpecies",
"Stoichiometric substances may only contain one species.");
}
// Resize temporary arrays.
m_h0_RT.resize(1);
m_cp0_R.resize(1);
m_s0_R.resize(1);
// Make sure the species mole fraction is equal to 1.0;
double x = 1.0;
ThermoPhase::setMoleFractions(&x);
// Call the base class initThermo object.
ThermoPhase::initThermo();
bool added = ThermoPhase::addSpecies(spec);
if (added) {
double x = 1.0;
ThermoPhase::setMoleFractions(&x);
}
return added;
}
void SingleSpeciesTP::_updateThermo() const

27
src/thermo/SurfPhase.cpp
View file

@ -232,21 +232,22 @@ void SurfPhase::getCp_R_ref(doublereal* cprt) const
getCp_R(cprt);
}
void SurfPhase::initThermo()
bool SurfPhase::addSpecies(shared_ptr<Species> spec)
{
ThermoPhase::initThermo();
m_h0.resize(m_kk);
m_s0.resize(m_kk);
m_cp0.resize(m_kk);
m_mu0.resize(m_kk);
m_work.resize(m_kk);
vector_fp cov(m_kk, 0.0);
cov[0] = 1.0;
setCoverages(cov.data());
m_logsize.resize(m_kk);
for (size_t k = 0; k < m_kk; k++) {
m_logsize[k] = log(size(k));
bool added = ThermoPhase::addSpecies(spec);
if (added) {
m_h0.push_back(0.0);
m_s0.push_back(0.0);
m_cp0.push_back(0.0);
m_mu0.push_back(0.0);
m_work.push_back(0.0);
m_logsize.push_back(log(size(m_kk-1)));
if (m_kk == 1) {
vector_fp cov{1.0};
setCoverages(cov.data());
}
}
return added;
}
void SurfPhase::setSiteDensity(doublereal n0)

7
src/thermo/ThermoPhase.cpp
View file

@ -689,17 +689,11 @@ void ThermoPhase::getReferenceComposition(doublereal* const x) const
void ThermoPhase::initThermo()
{
// Check to see that there is at least one species defined in the phase
if (m_kk == 0) {
throw CanteraError("ThermoPhase::initThermo()",
"Number of species is equal to zero");
}
// Check to see that all of the species thermo objects have been initialized
if (!m_spthermo->ready(m_kk)) {
throw CanteraError("ThermoPhase::initThermo()",
"Missing species thermo data");
}
xMol_Ref.resize(m_kk, 0.0);
}
void ThermoPhase::installSlavePhases(XML_Node* phaseNode)
{
@ -711,6 +705,7 @@ bool ThermoPhase::addSpecies(shared_ptr<Species> spec)
if (added) {
spec->thermo->validate(spec->name);
m_spthermo->install_STIT(m_kk-1, spec->thermo);
xMol_Ref.push_back(0.0);
}
return added;
}