Doxygen update
This commit is contained in:
Harry Moffat
parent
1f5ade8488
commit
fc101d4049
4 changed files with 134 additions and 78 deletions
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@ -384,6 +384,8 @@ namespace Cantera {
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* \bar h_k(T,P) = h^o_k(T,P) - R T^2 \frac{d \ln(\gamma_k)}{dT}
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* \f]
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*
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* @param hbar Output vector of species partial molar enthalpies.
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* Length: m_kk. Units: J/kmol
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*/
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virtual void getPartialMolarEnthalpies(doublereal* hbar) const;
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@ -401,6 +403,10 @@ namespace Cantera {
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* - R \ln( \gamma_k X_k)
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* - R T \frac{d \ln(\gamma_k) }{dT}
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* \f]
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*
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*
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* @param sbar Output vector of species partial molar entropies.
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* Length: m_kk. Units: J/kmol/K
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*/
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virtual void getPartialMolarEntropies(doublereal* sbar) const;
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@ -24,10 +24,8 @@
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using namespace std;
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namespace Cantera {
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/**
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* Basic list of constructors and duplicators
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*/
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//====================================================================================================================
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PDSS_IonsFromNeutral::PDSS_IonsFromNeutral(VPStandardStateTP *tp, int spindex) :
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PDSS(tp, spindex),
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neutralMoleculePhase_(0),
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@ -128,15 +126,27 @@ namespace Cantera {
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neutralMoleculePhase_ = ionPhase->neutralMoleculePhase_;
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}
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//====================================================================================================================
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/**
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* constructPDSSXML:
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// Initialization of a PDSS object using an xml tree
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/*
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* This routine is a driver for the initialization of the
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* object.
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*
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* basic logic:
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* initThermo() (cascade)
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* getStuff from species Part of XML file
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* initThermoXML(phaseNode) (cascade)
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*
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* @param vptp_ptr Pointer to the Variable pressure %ThermoPhase object
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* This object must have already been malloced.
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*
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* Initialization of a PDSS_IonsFromNeutral object using an
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* xml file.
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* @param id Optional parameter identifying the name of the
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* phase. If none is given, the first XML
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* phase element will be used.
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* @param spindex Species index within the phase
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*
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* @param phaseNode Reference to the phase Information for the phase
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* that owns this species.
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*
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* @param id Optional parameter identifying the name of the
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* phase. If none is given, the first XML
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* phase element will be used.
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*/
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void PDSS_IonsFromNeutral::constructPDSSXML(VPStandardStateTP *tp, int spindex,
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const XML_Node& speciesNode,
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@ -195,7 +205,25 @@ namespace Cantera {
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}
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//====================================================================================================================
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// Initialization of a PDSS object using an
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// input XML file.
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/*
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*
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* This routine is a precursor to constructPDSSXML(XML_Node*)
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* routine, which does most of the work.
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*
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* @param vptp_ptr Pointer to the Variable pressure %ThermoPhase object
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* This object must have already been malloced.
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*
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* @param spindex Species index within the phase
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*
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* @param inputFile XML file containing the description of the
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* phase
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*
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* @param id Optional parameter identifying the name of the
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* phase. If none is given, the first XML
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* phase element will be used.
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*/
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void PDSS_IonsFromNeutral::constructPDSSFile(VPStandardStateTP *tp, int spindex,
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std::string inputFile, std::string id) {
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@ -233,11 +261,11 @@ namespace Cantera {
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constructPDSSXML(tp, spindex, *s, *fxml_phase, id);
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delete fxml;
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}
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//=======================================================================================================
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void PDSS_IonsFromNeutral::initThermoXML(const XML_Node& phaseNode, std::string &id) {
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PDSS::initThermoXML(phaseNode, id);
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}
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//=======================================================================================================
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void PDSS_IonsFromNeutral::initThermo() {
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PDSS::initThermo();
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SpeciesThermo &sp = m_tp->speciesThermo();
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@ -245,8 +273,8 @@ namespace Cantera {
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m_minTemp = m_spthermo->minTemp(m_spindex);
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m_maxTemp = m_spthermo->maxTemp(m_spindex);
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}
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/**
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//=======================================================================================================
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/*
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* Return the molar enthalpy in units of J kmol-1
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*/
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doublereal
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@ -255,7 +283,7 @@ namespace Cantera {
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doublereal RT = GasConstant * m_temp;
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return (val * RT);
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}
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//=======================================================================================================
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doublereal
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PDSS_IonsFromNeutral::enthalpy_RT() const {
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neutralMoleculePhase_->getEnthalpy_RT(DATA_PTR(tmpNM));
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@ -266,9 +294,8 @@ namespace Cantera {
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}
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return val;
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}
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/**
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//=======================================================================================================
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/*
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* Calculate the internal energy in mks units of
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* J kmol-1
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*/
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@ -278,8 +305,8 @@ namespace Cantera {
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doublereal RT = GasConstant * m_temp;
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return (val * RT);
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}
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/**
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//=======================================================================================================
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/*
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* Calculate the entropy in mks units of
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* J kmol-1 K-1
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*/
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@ -288,7 +315,7 @@ namespace Cantera {
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doublereal val = entropy_R();
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return (val * GasConstant);
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}
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//=======================================================================================================
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doublereal
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PDSS_IonsFromNeutral::entropy_R() const {
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neutralMoleculePhase_->getEntropy_R(DATA_PTR(tmpNM));
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@ -302,8 +329,8 @@ namespace Cantera {
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}
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return val;
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}
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/**
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//=======================================================================================================
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/*
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* Calculate the Gibbs free energy in mks units of
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* J kmol-1 K-1.
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*/
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@ -313,7 +340,7 @@ namespace Cantera {
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doublereal RT = GasConstant * m_temp;
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return (val * RT);
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}
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//=======================================================================================================
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doublereal
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PDSS_IonsFromNeutral::gibbs_RT() const {
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neutralMoleculePhase_->getGibbs_RT(DATA_PTR(tmpNM));
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@ -327,8 +354,8 @@ namespace Cantera {
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}
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return val;
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}
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/**
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//=======================================================================================================
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/*
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* Calculate the constant pressure heat capacity
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* in mks units of J kmol-1 K-1
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*/
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@ -337,7 +364,7 @@ namespace Cantera {
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doublereal val = cp_R();
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return (val * GasConstant);
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}
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//=======================================================================================================
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doublereal
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PDSS_IonsFromNeutral::cp_R() const {
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neutralMoleculePhase_->getCp_R(DATA_PTR(tmpNM));
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@ -348,7 +375,7 @@ namespace Cantera {
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}
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return val;
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}
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//=======================================================================================================
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doublereal
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PDSS_IonsFromNeutral::molarVolume() const {
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neutralMoleculePhase_->getStandardVolumes(DATA_PTR(tmpNM));
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@ -359,8 +386,7 @@ namespace Cantera {
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}
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return val;
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}
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//=======================================================================================================
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doublereal
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PDSS_IonsFromNeutral::density() const {
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return (m_pres * m_mw / (GasConstant * m_temp));
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@ -375,7 +401,7 @@ namespace Cantera {
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throw CanteraError("PDSS_IonsFromNeutral::cv_mole()", "unimplemented");
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return 0.0;
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}
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//====================================================================================================================
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doublereal
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PDSS_IonsFromNeutral::gibbs_RT_ref() const {
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@ -390,7 +416,7 @@ namespace Cantera {
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}
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return val;
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}
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//====================================================================================================================
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doublereal PDSS_IonsFromNeutral::enthalpy_RT_ref() const {
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neutralMoleculePhase_->getEnthalpy_RT_ref(DATA_PTR(tmpNM));
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doublereal val = 0.0;
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@ -400,7 +426,7 @@ namespace Cantera {
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}
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return val;
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}
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//====================================================================================================================
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doublereal PDSS_IonsFromNeutral::entropy_R_ref() const {
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neutralMoleculePhase_->getEntropy_R_ref(DATA_PTR(tmpNM));
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doublereal val = 0.0;
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@ -413,7 +439,7 @@ namespace Cantera {
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}
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return val;
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}
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//====================================================================================================================
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doublereal PDSS_IonsFromNeutral::cp_R_ref() const {
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neutralMoleculePhase_->getCp_R_ref(DATA_PTR(tmpNM));
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doublereal val = 0.0;
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@ -423,7 +449,7 @@ namespace Cantera {
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}
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return val;
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}
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//====================================================================================================================
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doublereal PDSS_IonsFromNeutral::molarVolume_ref() const {
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neutralMoleculePhase_->getStandardVolumes_ref(DATA_PTR(tmpNM));
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doublereal val = 0.0;
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@ -433,7 +459,7 @@ namespace Cantera {
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}
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return val;
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}
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//====================================================================================================================
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/*
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* Calculate the pressure (Pascals), given the temperature and density
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* Temperature: kelvin
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@ -442,31 +468,31 @@ namespace Cantera {
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doublereal PDSS_IonsFromNeutral::pressure() const {
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return m_pres;
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}
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//====================================================================================================================
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void PDSS_IonsFromNeutral::setPressure(doublereal p) {
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m_pres = p;
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neutralMoleculePhase_->setPressure(p);
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}
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/// critical temperature
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//====================================================================================================================
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// critical temperature
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doublereal PDSS_IonsFromNeutral::critTemperature() const {
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throw CanteraError("PDSS_IonsFromNeutral::critTemperature()", "unimplemented");
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return (0.0);
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}
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/// critical pressure
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//====================================================================================================================
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// critical pressure
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doublereal PDSS_IonsFromNeutral::critPressure() const {
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throw CanteraError("PDSS_IonsFromNeutral::critPressure()", "unimplemented");
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return (0.0);
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}
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/// critical density
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//====================================================================================================================
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// critical density
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doublereal PDSS_IonsFromNeutral::critDensity() const {
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throw CanteraError("PDSS_IonsFromNeutral::critDensity()", "unimplemented");
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return (0.0);
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}
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//====================================================================================================================
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/*
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* Return the temperature
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@ -478,29 +504,30 @@ namespace Cantera {
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m_temp = m_vpssmgr_ptr->temperature();
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return m_temp;
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}
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//====================================================================================================================
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void PDSS_IonsFromNeutral::setTemperature(doublereal temp) {
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m_temp = temp;
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neutralMoleculePhase_->setTemperature(temp);
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}
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//====================================================================================================================
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void PDSS_IonsFromNeutral::setState_TP(doublereal temp, doublereal pres) {
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m_pres = pres;
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m_temp = temp;
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neutralMoleculePhase_->setState_TP(temp, pres);
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}
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//====================================================================================================================
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void PDSS_IonsFromNeutral::setState_TR(doublereal temp, doublereal rho) {
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neutralMoleculePhase_->setState_TR(temp, rho);
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}
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/// saturation pressure
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//====================================================================================================================
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// saturation pressure
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doublereal PDSS_IonsFromNeutral::satPressure(doublereal t){
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throw CanteraError("PDSS_IonsFromNeutral::satPressure()", "unimplemented");
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/*NOTREACHED*/
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return (0.0);
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}
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//====================================================================================================================
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}
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//====================================================================================================================
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@ -183,12 +183,21 @@ namespace Cantera {
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*/
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virtual doublereal gibbs_mole() const;
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//! Return the molar gibbs free energy divided by RT
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//! Return the molar gibbs free energy divided by <I>RT</I>
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/*!
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* Returns the species standard state gibbs free energy divided by RT at the
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* Returns the species standard state gibbs free energy divided by <I>RT</I> at the
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* current temperature and pressure.
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*
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* @return returns the species standard state gibbs free energy divided by RT
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* \f[
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* \frac{\mu^o_k}{RT} = \sum_{m}{ \alpha_{m , k} \frac{\mu^o_{m}}{RT}} + ( 1 - \delta_{k,sp}) 2.0 \ln{2.0}
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* \f]
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*
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* <I>m</I> is the neutral molecule species index. \f$ \alpha_{m , k} \f$ is the stoiciometric
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* coefficient for the neutral molecule, <I>m</I>, that creates the thermodynamics for the ionic species <I>k</I>.
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* A factor \f$ 2.0 \ln{2.0} \f$ is added to all ions except for the species ionic species, which in this
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* case is the single anion species, with species index <I>sp</I>.
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*
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* @return Returns the species standard state gibbs free energy divided by <I>RT</I>
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*/
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virtual doublereal gibbs_RT() const;
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@ -388,10 +397,9 @@ namespace Cantera {
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void constructPDSSFile(VPStandardStateTP *vptp_ptr, int spindex,
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std::string inputFile, std::string id);
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//!Initialization of a PDSS object using an xml tree
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//! Initialization of a PDSS object using an xml tree
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/*!
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* This routine is a driver for the initialization of the
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* object.
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* This routine is a driver for the initialization of the object.
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*
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* basic logic:
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* initThermo() (cascade)
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@ -403,6 +411,9 @@ namespace Cantera {
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*
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* @param spindex Species index within the phase
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*
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* @param speciesNode Reference to the phase Information for the species
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* that this standard state refers to
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*
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* @param phaseNode Reference to the phase Information for the phase
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* that owns this species.
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*
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@ -461,16 +472,28 @@ namespace Cantera {
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ThermoPhase *neutralMoleculePhase_;
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public:
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//! Number of neutral molecule species that make up the stoichiometric vector for
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//! this species, in terms of calculating thermodynamic functions
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int numMult_;
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//! Vector of species indecises in the neutral molecule ThermoPhase
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std::vector<int> idNeutralMoleculeVec;
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//! Stoichiometric coefficient for this species using the Neutral Molecule Species
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//! in the vector idNeutralMoleculeVec
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std::vector<double> factorVec;
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//! Add 2RTln2 to the entropy and Gibbs free energies for this species
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/*!
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* This is true if this species is not the special species
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*/
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bool add2RTln2_;
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//! Vector of length equal to the number of species in the neutral molecule phase
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mutable std::vector<double> tmpNM;
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//! True if this species is the special species
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int specialSpecies_;
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};
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}
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@ -1156,7 +1156,7 @@ namespace Cantera {
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//! Get the array of non-dimensional molar-based ln activity coefficients at
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//! the current solution temperature, pressure, and solution concentration.
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/*!
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* @param ac Output vector of ln activity coefficients. Length: m_kk.
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* @param lnac Output vector of ln activity coefficients. Length: m_kk.
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*/
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virtual void getLnActivityCoefficients(doublereal * const lnac) const;
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@ -1975,6 +1975,8 @@ namespace Cantera {
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//! Add in species from Slave phases
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/*!
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* This hook is used for cSS_CONVENTION_SLAVE phases
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*
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* @param phaseNode XML Element for the phase
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*/
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virtual void installSlavePhases(Cantera::XML_Node* phaseNode);
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@ -2076,45 +2078,43 @@ namespace Cantera {
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err("getdlnActCoeffds");
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}
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//! Get the array of log concentration-like derivatives of the
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//! log activity coefficients - diagonal component only
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//! Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component only
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/*!
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* This function is a virtual method. For ideal mixtures
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* (unity activity coefficients), this can return zero.
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* Implementations should take the derivative of the
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* logarithm of the activity coefficient with respect to the
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* logarithm of the concentration-like variable (i.e. mole fraction)
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* logarithm of the mole fraction variable
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* that represents the standard state.
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* This quantity is to be used in conjunction with derivatives of
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* that concentration-like variable when the derivative of the chemical
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* that mole fraction variable when the derivative of the chemical
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* potential is taken.
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*
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* units = dimensionless
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*
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* @param dlnActCoeffdln_diag Output vector of derivatives of the
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* log Activity Coefficients. length = m_kk
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* @param dlnActCoeffdlnX_diag Output vector of derivatives of the
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* log Activity Coefficients wrt the mole fractions. length = m_kk
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*/
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virtual void getdlnActCoeffdlnX_diag(doublereal *dlnActCoeffdlnX_diag) const {
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err("getdlnActCoeffdlnX_diag");
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}
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//! Get the array of log concentration-like derivatives of the
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//! log activity coefficients
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//! Get the array of log species mole number derivatives of the log activity coefficients
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/*!
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* This function is a virtual method. For ideal mixtures
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* (unity activity coefficients), this can return zero.
|
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* Implementations should take the derivative of the
|
||||
* logarithm of the activity coefficient with respect to the
|
||||
* logarithm of the concentration-like variable (i.e. moles)
|
||||
* that represents the standard state.
|
||||
* This quantity is to be used in conjunction with derivatives of
|
||||
* that concentration-like variable when the derivative of the chemical
|
||||
* potential is taken.
|
||||
* This function is a virtual method.
|
||||
* For ideal mixtures (unity activity coefficients), this can return zero.
|
||||
* Implementations should take the derivative of the
|
||||
* logarithm of the activity coefficient with respect to the
|
||||
* logarithm of the concentration-like variable (i.e. moles)
|
||||
* that represents the standard state.
|
||||
* This quantity is to be used in conjunction with derivatives of
|
||||
* that species mole number variable when the derivative of the chemical
|
||||
* potential is taken.
|
||||
*
|
||||
* units = dimensionless
|
||||
*
|
||||
* @param dlnActCoeffdlnN_diag Output vector of derivatives of the
|
||||
* log Activity Coefficients. length = m_kk
|
||||
* log Activity Coefficients. length = m_kk
|
||||
*/
|
||||
virtual void getdlnActCoeffdlnN_diag(doublereal *dlnActCoeffdlnN_diag) const {
|
||||
err("getdlnActCoeffdlnN_diag");
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue