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- no code has been changed other than a change of symbols.
This commit is contained in:
Harry Moffat 2010-01-17 17:05:46 +00:00
parent 8af585eeab
commit 180fbef55d
11 changed files with 120 additions and 93 deletions
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4
Cantera/src/thermo/Mu0Poly.cpp
View file

@ -95,7 +95,7 @@ namespace Cantera {
return *this;
}
/**
/*
* Destructor:
*/
Mu0Poly::~Mu0Poly(){
@ -111,7 +111,7 @@ namespace Cantera {
doublereal Mu0Poly::maxTemp() const { return m_highT;}
doublereal Mu0Poly::refPressure() const { return m_Pref; }
/**
/*
* updateProperties is the main workhorse program.
* Given a temperature (*tt), it calculates the thermodynamic
* functions H/RT, S_R, and cp_R, and returns the answer.

18
Cantera/src/thermo/PDSS_ConstVol.cpp
View file

@ -62,7 +62,7 @@ namespace Cantera {
*this = b;
}
/**
/*
* Assignment operator
*/
PDSS_ConstVol& PDSS_ConstVol::operator=(const PDSS_ConstVol&b) {
@ -75,13 +75,13 @@ namespace Cantera {
PDSS_ConstVol::~PDSS_ConstVol() {
}
//! Duplicator
// Duplicator
PDSS* PDSS_ConstVol::duplMyselfAsPDSS() const {
PDSS_ConstVol * idg = new PDSS_ConstVol(*this);
return (PDSS *) idg;
}
/**
/*
* constructPDSSXML:
*
* Initialization of a PDSS_ConstVol object using an
@ -126,7 +126,7 @@ namespace Cantera {
}
/**
/*
* constructPDSSFile():
*
* Initialization of a PDSS_ConstVol object using an
@ -230,7 +230,7 @@ namespace Cantera {
return (val);
}
/**
/*
* Calculate the Gibbs free energy in mks units of
* J kmol-1 K-1.
*/
@ -305,19 +305,19 @@ namespace Cantera {
/// critical temperature
// critical temperature
doublereal PDSS_ConstVol::critTemperature() const {
throw CanteraError("PDSS_ConstVol::critTemperature()", "unimplemented");
return (0.0);
}
/// critical pressure
// critical pressure
doublereal PDSS_ConstVol::critPressure() const {
throw CanteraError("PDSS_ConstVol::critPressure()", "unimplemented");
return (0.0);
}
/// critical density
// critical density
doublereal PDSS_ConstVol::critDensity() const {
throw CanteraError("PDSS_ConstVol::critDensity()", "unimplemented");
return (0.0);
@ -361,7 +361,7 @@ namespace Cantera {
setTemperature(temp);
}
/// saturation pressure
// saturation pressure
doublereal PDSS_ConstVol::satPressure(doublereal t){
return (1.0E-200);
}

19
Cantera/src/thermo/PDSS_HKFT.cpp
View file

@ -155,7 +155,7 @@ namespace Cantera {
*this = b;
}
/**
/*
* Assignment operator
*/
PDSS_HKFT& PDSS_HKFT::operator=(const PDSS_HKFT& b) {
@ -199,14 +199,14 @@ namespace Cantera {
return *this;
}
/**
/*
* Destructor for the PDSS_HKFT class
*/
PDSS_HKFT::~PDSS_HKFT() {
delete m_waterProps;
}
//! Duplicator
// Duplicator
PDSS* PDSS_HKFT::duplMyselfAsPDSS() const {
PDSS_HKFT * idg = new PDSS_HKFT(*this);
return (PDSS *) idg;
@ -490,7 +490,7 @@ namespace Cantera {
return ee;
}
/**
/*
* Calculate the pressure (Pascals), given the temperature and density
* Temperature: kelvin
* rho: density in kg m-3
@ -518,20 +518,20 @@ namespace Cantera {
setPressure(pres);
}
/// critical temperature
// critical temperature
doublereal
PDSS_HKFT::critTemperature() const {
throw CanteraError("PDSS_HKFT::critTemperature()", "unimplemented");
return (0.0);
}
/// critical pressure
// critical pressure
doublereal PDSS_HKFT::critPressure() const {
throw CanteraError("PDSS_HKFT::critPressure()", "unimplemented");
return (0.0);
}
/// critical density
// critical density
doublereal PDSS_HKFT::critDensity() const {
throw CanteraError("PDSS_HKFT::critDensity()", "unimplemented");
return (0.0);
@ -1117,7 +1117,7 @@ namespace Cantera {
#ifdef OLDWAY
/* awData structure */
/**
/*!
* Database for atomic molecular weights
*
* Values are taken from the 1989 Standard Atomic Weights, CRC
@ -1161,9 +1161,8 @@ namespace Cantera {
*
* This static function looks up the argument string in the
* database above and returns the associated Gibbs Free energies.
*
* @param ElemName String. Only the first 3 characters are significant
* @param elemName String. Only the first 3 characters are significant
*
* @return
* Return value contains the Gibbs free energy for that element

30
Cantera/src/thermo/PDSS_IdealGas.cpp
View file

@ -68,7 +68,7 @@ namespace Cantera {
*this = b;
}
/**
/*
* Assignment operator
*/
PDSS_IdealGas& PDSS_IdealGas::operator=(const PDSS_IdealGas&b) {
@ -84,7 +84,7 @@ namespace Cantera {
PDSS_IdealGas::~PDSS_IdealGas() {
}
//! Duplicator
// Duplicator
PDSS* PDSS_IdealGas::duplMyselfAsPDSS() const {
PDSS_IdealGas * idg = new PDSS_IdealGas(*this);
return (PDSS *) idg;
@ -92,7 +92,7 @@ namespace Cantera {
/**
/*
* constructPDSSXML:
*
* Initialization of a PDSS_IdealGas object using an
@ -157,7 +157,7 @@ namespace Cantera {
m_maxTemp = m_spthermo->maxTemp(m_spindex);
}
/**
/*
* Return the molar enthalpy in units of J kmol-1
*/
doublereal
@ -174,7 +174,7 @@ namespace Cantera {
}
/**
/*
* Calculate the internal energy in mks units of
* J kmol-1
*/
@ -185,7 +185,7 @@ namespace Cantera {
return (val * RT);
}
/**
/*
* Calculate the entropy in mks units of
* J kmol-1 K-1
*/
@ -201,7 +201,7 @@ namespace Cantera {
return (val);
}
/**
/*
* Calculate the Gibbs free energy in mks units of
* J kmol-1 K-1.
*/
@ -218,7 +218,7 @@ namespace Cantera {
return (val);
}
/**
/*
* Calculate the constant pressure heat capacity
* in mks units of J kmol-1 K-1
*/
@ -245,7 +245,7 @@ namespace Cantera {
return (m_pres * m_mw / (GasConstant * m_temp));
}
/**
/*
* Calculate the constant volume heat capacity
* in mks units of J kmol-1 K-1
*/
@ -279,7 +279,7 @@ namespace Cantera {
return (GasConstant * m_temp / m_p0);
}
/**
/*
* Calculate the pressure (Pascals), given the temperature and density
* Temperature: kelvin
* rho: density in kg m-3
@ -296,26 +296,26 @@ namespace Cantera {
}
/// critical temperature
// critical temperature
doublereal PDSS_IdealGas::critTemperature() const {
throw CanteraError("PDSS_IdealGas::critTemperature()", "unimplemented");
return (0.0);
}
/// critical pressure
// critical pressure
doublereal PDSS_IdealGas::critPressure() const {
throw CanteraError("PDSS_IdealGas::critPressure()", "unimplemented");
return (0.0);
}
/// critical density
// critical density
doublereal PDSS_IdealGas::critDensity() const {
throw CanteraError("PDSS_IdealGas::critDensity()", "unimplemented");
return (0.0);
}
/**
/*
* Return the temperature
*
* Obtain the temperature from the owning VPStandardStateTP object
@ -351,7 +351,7 @@ namespace Cantera {
setTemperature(temp);
}
/// saturation pressure
// saturation pressure
doublereal PDSS_IdealGas::satPressure(doublereal t){
throw CanteraError("PDSS_IdealGas::satPressure()", "unimplemented");
/*NOTREACHED*/

10
Cantera/src/thermo/PDSS_Water.cpp
View file

@ -69,7 +69,7 @@ namespace Cantera {
PDSS_Water::PDSS_Water(VPStandardStateTP *tp, int spindex,
std::string inputFile, std::string id) :
std::string inputFile, std::string id) :
PDSS(tp, spindex),
m_sub(0),
m_waterProps(0),
@ -174,7 +174,7 @@ namespace Cantera {
return (PDSS *) kPDSS;
}
/**
/*
* constructPDSSXML:
*
* Initialization of a Debye-Huckel phase using an
@ -191,11 +191,11 @@ namespace Cantera {
* phase element will be used.
*/
void PDSS_Water::constructPDSSXML(VPStandardStateTP *tp, int spindex,
const XML_Node& phaseNode, std::string id) {
const XML_Node& phaseNode, std::string id) {
constructSet();
}
/**
/*
* constructPDSSFile():
*
* Initialization of a Debye-Huckel phase using an
@ -212,7 +212,7 @@ namespace Cantera {
* phase element will be used.
*/
void PDSS_Water::constructPDSSFile(VPStandardStateTP *tp, int spindex,
std::string inputFile, std::string id) {
std::string inputFile, std::string id) {
if (inputFile.size() == 0) {
throw CanteraError("PDSS_Water::constructPDSSFile",

1
Cantera/src/thermo/PDSS_Water.h
View file

@ -416,7 +416,6 @@ namespace Cantera {
//! Initialization of a PDSS object using an
//! input XML file.
/*!
*
* This routine is a precursor to constructPDSSXML(XML_Node*)
* routine, which does most of the work.
*

23
Cantera/src/thermo/SpeciesThermo.h
View file

@ -369,12 +369,27 @@ namespace Cantera {
virtual void modifyParams(int index, doublereal *c) = 0;
#ifdef H298MODIFY_CAPABILITY
//! Report the 298 K Heat of Formation of the standard state of one species (J kmol-1)
/*!
* The 298K Heat of Formation is defined as the enthalpy change to create the standard state
* of the species from its constituent elements in their standard states at 298 K and 1 bar.
*
* @param k species index
* @return Returns the current value of the Heat of Formation at 298K and 1 bar
*/
virtual doublereal reportOneHf298(int k) const = 0;
virtual doublereal reportOneHf298(int k) const = 0;
//! Modify the value of the 298 K Heat of Formation of the standard state of
//! one species in the phase (J kmol-1)
/*!
* The 298K heat of formation is defined as the enthalpy change to create the standard state
* of the species from its constituent elements in their standard states at 298 K and 1 bar.
*
* @param k Index of the species
* @param Hf298New Specify the new value of the Heat of Formation at 298K and 1 bar.
* units = J/kmol.
*/
virtual void modifyOneHf298(const int k, const doublereal Hf298New) = 0;
#endif
};
//@}

61
Cantera/src/thermo/SpeciesThermoFactory.cpp
View file

@ -745,29 +745,32 @@ namespace Cantera {
}
#endif
/**
* Install a species thermodynamic property parameterization
* for one species into a species thermo manager.
* @param k species number
* @param s XML node specifying species
* @param spthermo species thermo manager
* @param phaseNode_ptr Optional Pointer to the XML phase
//================================================================================================
// Install a species thermodynamic property parameterization
// for the reference state for one species into a species thermo manager.
/*
* @param k Species number
* @param speciesNode Reference to the XML node specifying the species standard
* state information
* @param th_ptr Pointer to the %ThermoPhase object for the species
* @param spthermo Species reference state thermo manager
* @param phaseNode_ptr Optional pointer to the XML phase
* information for the phase in which the species
* resides
*/
void SpeciesThermoFactory::
installThermoForSpecies(int k, const XML_Node& s, ThermoPhase *th_ptr,
installThermoForSpecies(int k, const XML_Node& speciesNode, ThermoPhase *th_ptr,
SpeciesThermo& spthermo,
const XML_Node *phaseNode_ptr) const {
/*
* Check to see that the species block has a thermo block
* before processing. Throw an error if not there.
*/
if (!(s.hasChild("thermo"))) {
if (!(speciesNode.hasChild("thermo"))) {
throw UnknownSpeciesThermoModel("installThermoForSpecies",
s["name"], "<nonexistent>");
speciesNode["name"], "<nonexistent>");
}
const XML_Node& thermo = s.child("thermo");
const XML_Node& thermo = speciesNode.child("thermo");
const std::vector<XML_Node*>& tp = thermo.children();
int nc = static_cast<int>(tp.size());
string mname = thermo["model"];
@ -778,71 +781,69 @@ namespace Cantera {
throw CanteraError("SpeciesThermoFactory::installThermoForSpecies",
"confused: expedted MinEQ3");
}
installMinEQ3asShomateThermoFromXML(s["name"], th_ptr, spthermo, k, f);
installMinEQ3asShomateThermoFromXML(speciesNode["name"], th_ptr, spthermo, k, f);
} else {
if (nc == 1) {
const XML_Node* f = tp[0];
if (f->name() == "Shomate") {
installShomateThermoFromXML(s["name"], spthermo, k, f, 0);
installShomateThermoFromXML(speciesNode["name"], spthermo, k, f, 0);
}
else if (f->name() == "const_cp") {
installSimpleThermoFromXML(s["name"], spthermo, k, *f);
installSimpleThermoFromXML(speciesNode["name"], spthermo, k, *f);
}
else if (f->name() == "NASA") {
installNasaThermoFromXML(s["name"], spthermo, k, f, 0);
installNasaThermoFromXML(speciesNode["name"], spthermo, k, f, 0);
}
else if (f->name() == "Mu0") {
installMu0ThermoFromXML(s["name"], spthermo, k, f);
installMu0ThermoFromXML(speciesNode["name"], spthermo, k, f);
}
else if (f->name() == "NASA9") {
installNasa9ThermoFromXML(s["name"], spthermo, k, tp);
installNasa9ThermoFromXML(speciesNode["name"], spthermo, k, tp);
}
// else if (f->name() == "HKFT") {
// installHKFTThermoFromXML(s["name"], spthermo, k, tp);
//}
#ifdef WITH_ADSORBATE
else if (f->name() == "adsorbate") {
installAdsorbateThermoFromXML(s["name"], spthermo, k, *f);
installAdsorbateThermoFromXML(speciesNode["name"], spthermo, k, *f);
}
#endif
else {
throw UnknownSpeciesThermoModel("installThermoForSpecies",
s["name"], f->name());
speciesNode["name"], f->name());
}
}
else if (nc == 2) {
const XML_Node* f0 = tp[0];
const XML_Node* f1 = tp[1];
if (f0->name() == "NASA" && f1->name() == "NASA") {
installNasaThermoFromXML(s["name"], spthermo, k, f0, f1);
installNasaThermoFromXML(speciesNode["name"], spthermo, k, f0, f1);
}
else if (f0->name() == "Shomate" && f1->name() == "Shomate") {
installShomateThermoFromXML(s["name"], spthermo, k, f0, f1);
installShomateThermoFromXML(speciesNode["name"], spthermo, k, f0, f1);
}
else if (f0->name() == "NASA9" && f1->name() == "NASA9") {
installNasa9ThermoFromXML(s["name"], spthermo, k, tp);
installNasa9ThermoFromXML(speciesNode["name"], spthermo, k, tp);
} else {
throw UnknownSpeciesThermoModel("installThermoForSpecies", s["name"],
f0->name() + " and "
+ f1->name());
throw UnknownSpeciesThermoModel("installThermoForSpecies", speciesNode["name"],
f0->name() + " and " + f1->name());
}
}
else if (nc >= 2) {
const XML_Node* f0 = tp[0];
if (f0->name() == "NASA9") {
installNasa9ThermoFromXML(s["name"], spthermo, k, tp);
installNasa9ThermoFromXML(speciesNode["name"], spthermo, k, tp);
} else {
throw UnknownSpeciesThermoModel("installThermoForSpecies", s["name"],
throw UnknownSpeciesThermoModel("installThermoForSpecies", speciesNode["name"],
"multiple");
}
} else {
throw UnknownSpeciesThermoModel("installThermoForSpecies", s["name"],
throw UnknownSpeciesThermoModel("installThermoForSpecies", speciesNode["name"],
"multiple");
}
}
}
//================================================================================================
// Install a species thermodynamic property parameterization
// for the standard state for one species into a species thermo manager, VPSSMgr
/*

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

@ -1,13 +1,11 @@
/**
* @file SpeciesThermoMgr.h
* This file contains descriptions of templated subclasses of
* the virtual base class, SpeciesThermo, which
* include SpeciesThermoDuo and SpeciesThermo1
* the virtual base class, SpeciesThermo, which include SpeciesThermoDuo and SpeciesThermo1
* (see \ref mgrsrefcalc and classes
* \link Cantera::SpeciesThermoDuo SpeciesThermoDuo\endlink and
* \link Cantera::SpeciesThermo1 SpeciesThermo1\endlink)
*
* $Author$
* $Revision$
* $Date$
*/
@ -52,8 +50,9 @@ namespace Cantera {
vector_fp& h_RT,
vector_fp& s_R)
{
for (; begin != end; ++begin)
for (; begin != end; ++begin) {
begin->updateProperties(T, cp_R, h_RT, s_R);
}
}
//! Iterates through a list of objects which implement a method
@ -479,7 +478,6 @@ namespace Cantera {
virtual void modifyParams(int index, doublereal *c);
#ifdef H298MODIFY_CAPABILITY
//! Report the 298 K Heat of Formation of the standard state of one species (J kmol-1)
/*!
* The 298K Heat of Formation is defined as the enthalpy change to create the standard state
@ -503,8 +501,8 @@ namespace Cantera {
virtual void modifyOneHf298(const int k, const doublereal Hf298New) {
throw CanteraError("reportHF298", "unimplemented");
}
#endif
private:
//! Vector of SPM objects. There are m_kk of them
std::vector<SPM> m_thermo;

16
Cantera/src/thermo/VPStandardStateTP.cpp
View file

@ -220,6 +220,22 @@ namespace Cantera {
m_VPSS_ptr->getEnthalpy_RT(hrt);
}
//================================================================================================
#ifdef H298MODIFY_CAPABILITY
// Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1)
/*
* The 298K heat of formation is defined as the enthalpy change to create the standard state
* of the species from its constituent elements in their standard states at 298 K and 1 bar.
*
* @param k Species k
* @param Hf298New Specify the new value of the Heat of Formation at 298K and 1 bar
*/
void VPStandardStateTP::modifyOneHf298SS(const int k, const doublereal Hf298New) {
m_spthermo->modifyOneHf298(k, Hf298New);
m_Tlast_ss += 0.0001234;
}
#endif
//================================================================================================
void VPStandardStateTP::getEntropy_R(doublereal* srt) const {
updateStandardStateThermo();
m_VPSS_ptr->getEntropy_R(srt);

21
Cantera/src/thermo/VPStandardStateTP.h
View file

@ -421,24 +421,23 @@ protected:
virtual void getEnthalpy_RT_ref(doublereal *hrt) const;
#ifdef H298MODIFY_CAPABILITY
//! Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1)
//! Modify the value of the 298 K Heat of Formation of the standard state of
//! one species in the phase (J kmol-1)
/*!
* The 298K heat of formation is defined as the enthalpy change to create the standard state
* of the species from its constituent elements in their standard states at 298 K and 1 bar.
*
* @param k Species k
* @param HF298New Specify the new value of the Heat of Formation at 298K and 1 bar
* @param k Index of the species
* @param Hf298New Specify the new value of the Heat of Formation at 298K and 1 bar.
* units = J/kmol.
*/
void modifyOneHf298SS(const int k, const doublereal Hf298New) {
m_spthermo->modifyOneHf298(k, Hf298New);
m_Tlast_ss += 0.0001234;
}
void modifyOneHf298SS(const int k, const doublereal Hf298New);
#endif
//! Returns the vector of nondimensional
//! Gibbs free energies of the reference state at the current temperature
//! of the solution and the reference pressure for the species.
/*!
* Returns the vector of nondimensional
* Gibbs free energies of the reference state at the current temperature
* of the solution and the reference pressure for the species.
*
* @param grt Output vector contains the nondimensional Gibbs free energies
* of the reference state of the species