diff --git a/Cantera/src/ThermoPhase.cpp b/Cantera/src/ThermoPhase.cpp
index bbbc56a79..d536537d6 100644
--- a/Cantera/src/ThermoPhase.cpp
+++ b/Cantera/src/ThermoPhase.cpp
@@ -252,44 +252,48 @@ namespace Cantera {
return 0;
}
- /**
- * Returns the units of the standard and general concentrations
- * Note they have the same units, as their divisor is
- * defined to be equal to the activity of the kth species
- * in the solution, which is unitless.
- *
- * This routine is used in print out applications where the
- * units are needed. Usually, MKS units are assumed throughout
- * the program and in the XML input files.
- *
- * On return uA contains the powers of the units (MKS assumed)
- * of the standard concentrations and generalized concentrations
- * for the kth species.
- *
- * uA[0] = kmol units - default = 1
- * uA[1] = m units - default = -nDim(), the number of spatial
- * dimensions in the Phase class.
- * uA[2] = kg units - default = 0;
- * uA[3] = Pa(pressure) units - default = 0;
- * uA[4] = Temperature units - default = 0;
- * uA[5] = time units - default = 0
- */
- void ThermoPhase::getUnitsStandardConc(double *uA, int k, int sizeUA) {
- for (int i = 0; i < sizeUA; i++) {
- if (i == 0) uA[0] = 1.0;
- if (i == 1) uA[1] = -nDim();
- if (i == 2) uA[2] = 0.0;
+ /*
+ * Returns the units of the standard and general concentrations
+ * Note they have the same units, as their divisor is
+ * defined to be equal to the activity of the kth species
+ * in the solution, which is unitless.
+ *
+ * This routine is used in print out applications where the
+ * units are needed. Usually, MKS units are assumed throughout
+ * the program and in the XML input files.
+ *
+ * On return uA contains the powers of the units (MKS assumed)
+ * of the standard concentrations and generalized concentrations
+ * for the kth species.
+ *
+ * The base %ThermoPhase class assigns thedefault quantities
+ * of (kmol/m3).
+ * Inherited classes are responsible for overriding the default
+ * values if necessary.
+ *
+ * uA[0] = kmol units - default = 1
+ * uA[1] = m units - default = -nDim(), the number of spatial
+ * dimensions in the Phase class.
+ * uA[2] = kg units - default = 0;
+ * uA[3] = Pa(pressure) units - default = 0;
+ * uA[4] = Temperature units - default = 0;
+ * uA[5] = time units - default = 0
+ */
+ void ThermoPhase::getUnitsStandardConc(double *uA, int k, int sizeUA) {
+ for (int i = 0; i < sizeUA; i++) {
+ if (i == 0) uA[0] = 1.0;
+ if (i == 1) uA[1] = -nDim();
+ if (i == 2) uA[2] = 0.0;
if (i == 3) uA[3] = 0.0;
if (i == 4) uA[4] = 0.0;
if (i == 5) uA[5] = 0.0;
- }
}
+ }
/*
* initThermoFile():
*
- * Initialization of a Debye-Huckel phase using an
- * xml file.
+ * Initialization of a phase using an xml file.
*
* This routine is a precursor to initThermoXML(XML_Node*)
* routine, which does most of the work.
@@ -332,8 +336,12 @@ namespace Cantera {
}
/*
- * Import and initialize a ThermoPhase
- * object
+ * Import and initialize a ThermoPhase object
+ *
+ * This function is called from importPhase()
+ * after the elements and the
+ * species are initialized with default ideal solution
+ * level data.
*
* @param phaseNode This object must be the phase node of a
* complete XML tree
@@ -347,19 +355,20 @@ namespace Cantera {
* with the correct id.
*/
void ThermoPhase::initThermoXML(XML_Node& phaseNode, std::string id) {
- /*
- * The default implementation just calls initThermo();
- */
- initThermo();
- /*
- * and sets the state
- */
- if (phaseNode.hasChild("state")) {
- XML_Node& stateNode = phaseNode.child("state");
- setStateFromXML(stateNode);
- }
+ /*
+ * The default implementation just calls initThermo(), which
+ * inheriting classes may override.
+ */
+ initThermo();
+ /*
+ * and sets the state
+ */
+ if (phaseNode.hasChild("state")) {
+ XML_Node& stateNode = phaseNode.child("state");
+ setStateFromXML(stateNode);
+ }
}
-
+
/*
* Initialize.
*
diff --git a/Cantera/src/ThermoPhase.h b/Cantera/src/ThermoPhase.h
index 9ff27c3d3..7b5dd3297 100755
--- a/Cantera/src/ThermoPhase.h
+++ b/Cantera/src/ThermoPhase.h
@@ -259,22 +259,22 @@ namespace Cantera {
err("isothermalCompressibility"); return -1.0;
}
- /**
- * The volumetric thermal expansion coefficient. Units: 1/K.
- * The thermal expansion coefficient is defined as
- *
- * \f[
- * \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P
- * \f]
- */
- virtual doublereal thermalExpansionCoeff() const {
- err("thermalExpansionCoeff()"); return -1.0;
- }
+ /**
+ * The volumetric thermal expansion coefficient. Units: 1/K.
+ * The thermal expansion coefficient is defined as
+ *
+ * \f[
+ * \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P
+ * \f]
+ */
+ virtual doublereal thermalExpansionCoeff() const {
+ err("thermalExpansionCoeff()"); return -1.0;
+ }
- /// @deprecated
- virtual void updateDensity() {
- deprecatedMethod("ThermoPhase","updateDensity","");
- }
+ /// @deprecated
+ virtual void updateDensity() {
+ deprecatedMethod("ThermoPhase","updateDensity","");
+ }
/**
* @}
@@ -402,6 +402,11 @@ namespace Cantera {
* units are needed. Usually, MKS units are assumed throughout
* the program and in the XML input files.
*
+ * The base %ThermoPhase class assigns thedefault quantities
+ * of (kmol/m3) for all species.
+ * Inherited classes are responsible for overriding the default
+ * values if necessary.
+ *
* @param uA Output vector containing the units
* uA[0] = kmol units - default = 1
* uA[1] = m units - default = -nDim(), the number of spatial
@@ -1203,31 +1208,39 @@ namespace Cantera {
void setIndex(int m) { m_index = m; }
- /**
- * @internal
- * Set equation of state parameters. The number and meaning of
- * these depends on the subclass.
- * @param n number of parameters
- * @param c array of \a n coefficients
- *
- */
- virtual void setParameters(int n, doublereal* c) {}
- virtual void getParameters(int &n, doublereal * const c) {}
+ /**
+ * @internal
+ * Set equation of state parameters. The number and meaning of
+ * these depends on the subclass.
+ * @param n number of parameters
+ * @param c array of \a n coefficients
+ */
+ virtual void setParameters(int n, doublereal* c) {}
- /**
- * Set equation of state parameter values from XML
- * entries. This method is called by function importPhase in
- * file importCTML.cpp when processing a phase definition in
- * an input file. It should be overloaded in subclasses to set
- * any parameters that are specific to that particular phase
- * model. Note, this method is called before the phase is
- * initialzed with elements and/or species.
- *
- * @param eosdata An XML_Node object corresponding to
- * the "thermo" entry for this phase in the input file.
- */
- virtual void setParametersFromXML(const XML_Node& eosdata) {}
+ /**
+ * @internal
+ * Get equation of state parameters. The number and meaning of
+ * these depends on the subclass.
+ * @param n number of parameters
+ * @param c array of \a n coefficients
+ */
+ virtual void getParameters(int &n, doublereal * const c) {}
+ /**
+ * Set equation of state parameter values from XML entries.
+ *
+ * This method is called by function importPhase() in
+ * file importCTML.cpp when processing a phase definition in
+ * an input file. It should be overloaded in subclasses to set
+ * any parameters that are specific to that particular phase
+ * model. Note, this method is called before the phase is
+ * initialzed with elements and/or species.
+ *
+ * @param eosdata An XML_Node object corresponding to
+ * the "thermo" entry for this phase in the input file.
+ */
+ virtual void setParametersFromXML(const XML_Node& eosdata) {}
+
/**
* Set the initial state of the phase to the conditions
* specified in the state XML element.
diff --git a/Cantera/src/importCTML.cpp b/Cantera/src/importCTML.cpp
index ec169823e..f96451612 100755
--- a/Cantera/src/importCTML.cpp
+++ b/Cantera/src/importCTML.cpp
@@ -778,7 +778,7 @@ namespace Cantera {
- // set equation of state parameters. The parameters are
+ // Set equation of state parameters. The parameters are
// specific to each subclass of ThermoPhase, so this is done
// by method setParametersFromXML in each subclass.
if (phase.hasChild("thermo")) {
@@ -935,7 +935,7 @@ namespace Cantera {
th->saveSpeciesData(db);
- // perform any required subclass-specific initialization.
+ // Perform any required subclass-specific initialization.
string id = "";
th->initThermoXML(phase, id);
diff --git a/Cantera/src/thermo/SingleSpeciesTP.cpp b/Cantera/src/thermo/SingleSpeciesTP.cpp
index 0a80d9028..f9223dbe9 100644
--- a/Cantera/src/thermo/SingleSpeciesTP.cpp
+++ b/Cantera/src/thermo/SingleSpeciesTP.cpp
@@ -359,7 +359,7 @@ namespace Cantera {
}
void SingleSpeciesTP::setState_TPX(doublereal t, doublereal p,
- const string& x) {
+ const std::string& x) {
setTemperature(t); setPressure(p);
}
@@ -374,7 +374,7 @@ namespace Cantera {
}
void SingleSpeciesTP::setState_TPY(doublereal t, doublereal p,
- const string& y) {
+ const std::string& y) {
setTemperature(t); setPressure(p);
}
@@ -389,7 +389,7 @@ namespace Cantera {
if (y[0] != 1.0) {
err("setStatePY -> x[0] not 1.0");
}
- setMassFractions(y); setPressure(p);
+ setPressure(p);
}
void SingleSpeciesTP::setState_HP(doublereal h, doublereal p,
@@ -458,52 +458,19 @@ namespace Cantera {
throw CanteraError("setState_SV","no convergence. dt = " + fp2str(dt));
}
- /**
+ /*
* This private function throws a cantera exception. It's used when
* this class doesn't have an answer for the question given to it,
* because the derived class isn't overriding a function.
*/
- doublereal SingleSpeciesTP::err(string msg) const {
+ doublereal SingleSpeciesTP::err(std::string msg) const {
throw CanteraError("SingleSpeciesTP","Base class method "
+msg+" called. Equation of state type: "
+int2str(eosType()));
return 0;
}
- /**
- * Returns the units of the standard and general concentrations
- * Note they have the same units, as their divisor is
- * defined to be equal to the activity of the kth species
- * in the solution, which is unitless.
- *
- * This routine is used in print out applications where the
- * units are needed. Usually, MKS units are assumed throughout
- * the program and in the XML input files.
- *
- * On return uA contains the powers of the units (MKS assumed)
- * of the standard concentrations and generalized concentrations
- * for the kth species.
- *
- * uA[0] = kmol units - default = 1
- * uA[1] = m units - default = -nDim(), the number of spatial
- * dimensions in the Phase class.
- * uA[2] = kg units - default = 0;
- * uA[3] = Pa(pressure) units - default = 0;
- * uA[4] = Temperature units - default = 0;
- * uA[5] = time units - default = 0
- */
- void SingleSpeciesTP::getUnitsStandardConc(double *uA, int k, int sizeUA) {
- for (int i = 0; i < sizeUA; i++) {
- if (i == 0) uA[0] = 1.0;
- if (i == 1) uA[1] = -nDim();
- if (i == 2) uA[2] = 0.0;
- if (i == 3) uA[3] = 0.0;
- if (i == 4) uA[4] = 0.0;
- if (i == 5) uA[5] = 0.0;
- }
- }
-
- /**
+ /*
* @internal Initialize. This method is provided to allow
* subclasses to perform any initialization required after all
* species have been added. For example, it might be used to
@@ -537,8 +504,7 @@ namespace Cantera {
ThermoPhase::initThermo();
}
-
- /**
+ /*
* _updateThermo():
*
* This crucial internal routine calls the species thermo
diff --git a/Cantera/src/thermo/SingleSpeciesTP.h b/Cantera/src/thermo/SingleSpeciesTP.h
index b81a4d2db..0617cb4db 100644
--- a/Cantera/src/thermo/SingleSpeciesTP.h
+++ b/Cantera/src/thermo/SingleSpeciesTP.h
@@ -30,15 +30,47 @@ namespace Cantera {
/**
* @ingroup thermoprops
*
- * The SingleSpeciesTP class is a filter class for ThermoPhase.
- * What it does is to simplify the construction of ThermoPhase
+ * The %SingleSpeciesTP class is a filter class for %ThermoPhase.
+ * What it does is to simplify the construction of %ThermoPhase
* objects by assuming that the phase consists of one and
* only one type of species. In other words, it's a stoichiometric
* phase. However, no assumptions are made concerning the
* thermodynamic functions or the equation of state of the
* phase. Therefore it's an incomplete description of
* the thermodynamics. The complete description must be
- * made in a derived class of SingleSpeciesTP.
+ * made in a derived class of %SingleSpeciesTP.
+ *
+ * Several different groups of thermodynamic functions are resolved
+ * at this level by this class. For example, All partial molar property
+ * routines call their single species standard state equivalents.
+ * All molar solution thermodynamic routines call the single species
+ * standard state equivalents.
+ * Activities routines are resolved at this level, as there is only
+ * one species.
+ *
+ * It is assumed that the reference state thermodynamics may be
+ * obtained by a pointer to a populated species thermodynamic property
+ * manager class (see ThermoPhase::m_spthermo). How to relate pressure
+ * changes to the reference state thermodynamics is again left open
+ * to implementation.
+ *
+ * Mole fraction and Mass fraction vectors are assumed to be equal
+ * to x[0] = 1 y[0] = 1, respectively. Simplifications to the interface
+ * of setState_TPY() and setState_TPX() functions result and are made
+ * within the class.
+ *
+ * Note, this class can handle the thermodynamic description of one
+ * phase of one species. It can not handle the description of phase
+ * equilibrium between two phases of a stoichiometric compound
+ * (e.g. water liquid and water vapor, below the critical point).
+ * However, it may be used to describe the thermodynamics of one phase
+ * of such a compound even past the phase equilibrium point, up to the
+ * point where the phase itself ceases to be a stable phase.
+ *
+ * This class doesn't do much at the initialization level. It's SingleSpeciesTP::initThermo()
+ * member does check that one and only one species has been defined
+ * to occupy the phase.
+ *
* \nosubgrouping
*/
class SingleSpeciesTP : public ThermoPhase {
@@ -77,21 +109,45 @@ namespace Cantera {
*/
/// Molar enthalpy. Units: J/kmol.
+ /*!
+ * This function is resolved here by calling the standard state
+ * thermo function.
+ */
doublereal enthalpy_mole() const;
/// Molar internal energy. Units: J/kmol.
+ /*!
+ * This function is resolved here by calling the standard state
+ * thermo function.
+ */
doublereal intEnergy_mole() const;
/// Molar entropy. Units: J/kmol/K.
+ /*!
+ * This function is resolved here by calling the standard state
+ * thermo function.
+ */
doublereal entropy_mole() const;
- /// Molar Gibbs function. Units: J/kmol.
+ /// Molar Gibbs function. Units: J/kmol.
+ /*!
+ * This function is resolved here by calling the standard state
+ * thermo function.
+ */
doublereal gibbs_mole() const;
/// Molar heat capacity at constant pressure. Units: J/kmol/K.
+ /*!
+ * This function is resolved here by calling the standard state
+ * thermo function.
+ */
doublereal cp_mole() const;
/// Molar heat capacity at constant volume. Units: J/kmol/K.
+ /*!
+ * This function is resolved here by calling the standard state
+ * thermo function.
+ */
doublereal cv_mole() const;
/**
@@ -100,50 +156,6 @@ namespace Cantera {
* @{
*/
- /**
- * Pressure. Return the thermodynamic pressure (Pa). This
- * method must be reimplemented in derived classes.
- * Since the mass density, temperature, and mass fractions
- * are stored, this method should use these
- * values to implement the mechanical equation of state
- * \f$ P(T, \rho, Y_1, \dots, Y_K) \f$.
- */
- virtual doublereal pressure() const {
- return err("pressure");
- }
-
- /**
- * Set the pressure.
- * Sets the thermodynamic pressure -> must be reimplemented
- * in derived classes. Units: Pa.
- */
- virtual void setPressure(doublereal p) {
- err("setPressure");
- }
-
- /**
- * The isothermal compressibility. Units: 1/Pa.
- * The isothermal compressibility is defined as
- * \f[
- * \kappa_T = -\frac{1}{v}\left(\frac{\partial v}{\partial P}\right)_T
- * \f]
- */
- virtual doublereal isothermalCompressibility() const {
- err("isothermalCompressibility"); return -1.0;
- }
-
- /**
- * The thermal expansion coefficient. Units: 1/K.
- * The thermal expansion coefficient is defined as
- *
- * \f[
- * \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P
- * \f]
- */
- virtual doublereal thermalExpansionCoeff() const {
- err("thermalExpansionCoeff()"); return -1.0;
- }
-
/**
* @}
* @name Electric Potential
@@ -165,25 +177,7 @@ namespace Cantera {
* @{
*/
- /**
- * Set the potential energy of species k to pe.
- * Units: J/kmol.
- * This function must be reimplemented in inherited classes
- * of ThermoPhase.
- */
- virtual void setPotentialEnergy(int k, doublereal pe) {
- err("setPotentialEnergy");
- }
- /**
- * Get the potential energy of species k.
- * Units: J/kmol.
- * This function must be reimplemented in inherited classes
- * of ThermoPhase.
- */
- virtual doublereal potentialEnergy(int k) const {
- return err("potentialEnergy");
- }
/**
* @}
@@ -197,75 +191,14 @@ namespace Cantera {
* @{
*/
- /**
- * This method returns an array of generalized concentrations
- * \f$ C_k\f$ that are defined such that
- * \f$ a_k = C_k / C^0_k, \f$ where \f$ C^0_k \f$
- * is a standard concentration
- * defined below. These generalized concentrations are used
- * by kinetics manager classes to compute the forward and
- * reverse rates of elementary reactions.
- *
- * @param c Array of generalized concentrations. The
- * units depend upon the implementation of the
- * reaction rate expressions within the phase.
- */
- virtual void getActivityConcentrations(doublereal* c) const {
- err("getActivityConcentrations");
- }
-
- /**
- * The standard concentration \f$ C^0_k \f$ used to normalize
- * the generalized concentration. In many cases, this quantity
- * will be the same for all species in a phase - for example,
- * for an ideal gas \f$ C^0_k = P/\hat R T \f$. For this
- * reason, this method returns a single value, instead of an
- * array. However, for phases in which the standard
- * concentration is species-specific (e.g. surface species of
- * different sizes), this method may be called with an
- * optional parameter indicating the species.
- */
- virtual doublereal standardConcentration(int k=0) const {
- err("standardConcentration");
- return -1.0;
- }
-
- /**
- * Returns the natural logarithm of the standard
- * concentration of the kth species
- */
- virtual doublereal logStandardConc(int k=0) const {
- err("logStandardConc");
- return -1.0;
- }
-
- /**
- * Returns the units of the standard and generalized
- * concentrations Note they have the same units, as their
- * ratio is defined to be equal to the activity of the kth
- * species in the solution, which is unitless.
- *
- * This routine is used in print out applications where the
- * units are needed. Usually, MKS units are assumed throughout
- * the program and in the XML input files.
- *
- * uA[0] = kmol units - default = 1
- * uA[1] = m units - default = -nDim(), the number of spatial
- * dimensions in the Phase class.
- * uA[2] = kg units - default = 0;
- * uA[3] = Pa(pressure) units - default = 0;
- * uA[4] = Temperature units - default = 0;
- * uA[5] = time units - default = 0
- */
- virtual void getUnitsStandardConc(double *uA, int k = 0,
- int sizeUA = 6);
-
/**
* Get the array of non-dimensional activities at
* the current solution temperature, pressure, and
* solution concentration.
*
* We redefine this function to just return 1.0 here.
+ *
+ * @param a Output vector of activities. Length: 1.
*/
virtual void getActivities(doublereal* a) {
a[0] = 1.0;
@@ -275,6 +208,8 @@ namespace Cantera {
* Get the array of non-dimensional activity coefficients at
* the current solution temperature, pressure, and
* solution concentration.
+ *
+ * @param ac Output vector of activity coefficients. Length: 1.
*/
virtual void getActivityCoefficients(doublereal* ac) const {
if (m_kk == 1) {
@@ -297,12 +232,18 @@ namespace Cantera {
* These functions are all resolved here to point to the
* standard state functions for species 0
*/
-
+
/**
* Get the array of non-dimensional species chemical potentials
* These are partial molar Gibbs free energies.
* \f$ \mu_k / \hat R T \f$.
* Units: unitless
+ *
+ * This function is resolved here by calling the standard state
+ * thermo function.
+ *
+ * @param mu Output vector of dimensionless chemical potentials.
+ * Length: m_kk.
*/
void getChemPotentials_RT(doublereal* mu) const;
@@ -310,6 +251,12 @@ namespace Cantera {
* Get the species chemical potentials in the solution
* These are partial molar Gibbs free energies.
* Units: J/kmol.
+ *
+ * This function is resolved here by calling the standard state
+ * thermo function.
+ *
+ * @param mu Output vector of species chemical
+ * potentials. Length: m_kk. Units: J/kmol
*/
void getChemPotentials(doublereal* mu) const;
@@ -321,26 +268,48 @@ namespace Cantera {
* This is resolved here. A single single species phase
* is not allowed to have anything other than a zero
* charge.
+ *
+ * @param mu Output vector of species electrochemical
+ * potentials. Length: m_kk. Units: J/kmol
*/
void getElectrochemPotentials(doublereal* mu) const;
- /**
- * Get the species partial molar enthalpies. Units: J/kmol.
+ //! Get the species partial molar enthalpies. Units: J/kmol.
+ /*!
+ * This function is resolved here by calling the standard state
+ * thermo function.
+ *
+ * @param hbar Output vector of species partial molar enthalpies.
+ * Length: 1. units are J/kmol.
*/
void getPartialMolarEnthalpies(doublereal* hbar) const;
-
- /**
- * Get the species partial molar internal energies. Units: J/kmol.
+
+ //! Get the species partial molar enthalpies. Units: J/kmol.
+ /*!
+ * This function is resolved here by calling the standard state
+ * thermo function.
+ *
+ * @param ubar Output vector of speciar partial molar internal energies.
+ * Length = m_kk. units are J/kmol.
*/
virtual void getPartialMolarIntEnergies(doublereal* ubar) const;
- /**
- * Get the species partial molar entropies. Units: J/kmol.
+ //! Get the species partial molar entropies. Units: J/kmol/K.
+ /*!
+ * This function is resolved here by calling the standard state
+ * thermo function.
+ *
+ * @param sbar Output vector of species partial molar entropies.
+ * Length = 1. units are J/kmol/K.
*/
void getPartialMolarEntropies(doublereal* sbar) const;
- /**
- * Get the species partial molar volumes. Units: m^3/kmol.
+ //! Get the species partial molar volumes. Units: m^3/kmol.
+ /*!
+ * This function is resolved here by calling the density function.
+ *
+ * @param vbar Output vector of speciar partial molar volumes.
+ * Length = 1. units are m^3/kmol.
*/
void getPartialMolarVolumes(doublereal* vbar) const;
@@ -352,66 +321,18 @@ namespace Cantera {
/// are not resolved at the SingleSpeciesTP level.
//@{
- /**
- * Get the array of chemical potentials at unit activity.
- * These are the standard state chemical potentials.
- * \f$ \mu^0_k(T,P) \f$. The values are evaluated at the current
- * temperature and pressure.
- */
- virtual void getStandardChemPotentials(doublereal* mu) const {
- err("getStandardChemPotentials");
- }
-
- /**
- * Get the nondimensional Enthalpy functions for the species
- * at their standard states at the current
- * T and P of the solution.
- */
- virtual void getEnthalpy_RT(doublereal* hrt) const {
- err("getEnthalpy_RT");
- }
-
- /**
- * Get the nondimensional Enthalpy functions for the species
- * at their standard states at the current
- * T and P of the solution.
- */
- virtual void getIntEnergy_RT(doublereal* urt) const {
- err("getIntEnergy_RT");
- }
-
- /**
- * Get the array of nondimensional Enthalpy functions for the
- * standard state species
- * at the current T and P of the solution.
- */
- virtual void getEntropy_R(doublereal* sr) const {
- err("getEntropy_R");
- }
-
- /**
- * Get the nondimensional Gibbs functions for the species
- * at their standard states of solution at the current T and P
- * of the solution
- */
- virtual void getGibbs_RT(doublereal* grt) const {
- err("getGibbs_RT");
- }
/**
* Get the dimensional Gibbs functions for the standard
* state of the species at the current T and P.
+ *
+ * This function is resolved here by referencing getGibbs_RT().
+ *
+ * @param gpure returns a vector of size 1, containing the Gibbs function
+ * Units: J/kmol.
*/
void getPureGibbs(doublereal* gpure) const;
- /**
- * Get the nondimensional Gibbs functions for the standard
- * state of the species at the current T and P.
- */
- virtual void getCp_R(doublereal* cpr) const {
- err("getCp_RT");
- }
-
/**
* Get the molar volumes of each species in their standard
* states at the current
@@ -420,6 +341,9 @@ namespace Cantera {
*
* We resolve this function at this level, by assigning
* the molec weight divided by the phase density
+ *
+ * @param vol vector of length one, containing the standard volume
+ * of the phase.
*/
void getStandardVolumes(doublereal *vol) const;
@@ -429,46 +353,79 @@ namespace Cantera {
///
/// Almost all functions in this group are resolved by this
/// class. It is assumed that the m_spthermo species thermo
- /// pointer is populated and yields the reference state.
+ /// pointer is populated and yields the reference state thermodynamics
/// The internal energy function is not given by this
/// class, since it would involve a specification of the
/// equation of state.
//@{
- /**
+
+ /*!
* Returns the vector of nondimensional
* enthalpies of the reference state at the current temperature
* of the solution and the reference pressure for the species.
+ *
+ * This function is resolved in this class. It is assumed that the m_spthermo species thermo
+ * pointer is populated and yields the reference state.
+ *
+ * @param hrt Output vector containing the nondimensional reference state enthalpies
+ * Length: m_kk.
*/
virtual void getEnthalpy_RT_ref(doublereal *hrt) const;
- /**
+ /*!
* Returns the vector of nondimensional
* enthalpies of the reference state at the current temperature
* of the solution and the reference pressure for the species.
+ *
+ * This function is resolved in this class. It is assumed that the m_spthermo species thermo
+ * pointer is populated and yields the reference state.
+ *
+ * @param grt Output vector containing the nondimensional reference state
+ * Gibbs Free energies. Length: m_kk.
*/
virtual void getGibbs_RT_ref(doublereal *grt) const;
- /**
+
+ /*!
* Returns the vector of the
* gibbs function of the reference state at the current temperature
* of the solution and the reference pressure for the species.
* units = J/kmol
+ *
+ * This function is resolved in this class. It is assumed that the m_spthermo species thermo
+ * pointer is populated and yields the reference state.
+ *
+ * @param g Output vector containing the reference state
+ * Gibbs Free energies. Length: m_kk. Units: J/kmol.
*/
virtual void getGibbs_ref(doublereal *g) const;
- /**
+ /*!
* Returns the vector of nondimensional
* entropies of the reference state at the current temperature
- * of the solution and the reference pressure for the species.
- */
+ * of the solution and the reference pressure for each species.
+ *
+ * This function is resolved in this class. It is assumed that the m_spthermo species thermo
+ * pointer is populated and yields the reference state.
+ *
+ * @param er Output vector containing the nondimensional reference state
+ * entropies. Length: m_kk.
+ */
virtual void getEntropy_R_ref(doublereal *er) const;
-
- /**
+
+ /*!
* Returns the vector of nondimensional
* constant pressure heat capacities of the reference state
* at the current temperature of the solution
- * and reference pressure for the species.
+ * and reference pressure for each species.
+ *
+ * This function is resolved in this class. It is assumed that the m_spthermo species thermo
+ * pointer is populated and yields the reference state.
+ *
+ * @param cprt Output vector of nondimensional reference state
+ * heat capacities at constant pressure for the species.
+ * Length: m_kk
*/
virtual void getCp_R_ref(doublereal *cprt) const;
@@ -479,78 +436,158 @@ namespace Cantera {
* state.
* @{
*/
- /** Set the temperature (K), pressure (Pa), and mole fractions. */
+
+ //! Set the temperature (K), pressure (Pa), and mole fractions.
+ /*!
+ * Note, the mole fractions are set to X[0] = 1.0.
+ * Setting the pressure may involve the solution of a nonlinear equation.
+ *
+ * @param t Temperature (K)
+ * @param p Pressure (Pa)
+ * @param x Vector of mole fractions.
+ * Length is equal to m_kk.
+ */
void setState_TPX(doublereal t, doublereal p, const doublereal* x);
- /** Set the temperature (K), pressure (Pa), and mole fractions. */
+ //! Set the temperature (K), pressure (Pa), and mole fractions.
+ /*!
+ * Note, the mole fractions are set to X[0] = 1.0.
+ * Setting the pressure may involve the solution of a nonlinear equation.
+ *
+ * @param t Temperature (K)
+ * @param p Pressure (Pa)
+ * @param x String containing a composition map of the mole fractions. Species not in
+ * the composition map are assumed to have zero mole fraction
+ */
void setState_TPX(doublereal t, doublereal p, compositionMap& x);
-
- /** Set the temperature (K), pressure (Pa), and mole fractions. */
+
+ //! Set the temperature (K), pressure (Pa), and mole fractions.
+ /*!
+ * Note, the mole fractions are set to X[0] = 1.0.
+ * Setting the pressure may involve the solution of a nonlinear equation.
+ *
+ * @param t Temperature (K)
+ * @param p Pressure (Pa)
+ * @param x String containing a composition map of the mole fractions. Species not in
+ * the composition map are assumed to have zero mole fraction
+ */
void setState_TPX(doublereal t, doublereal p, const std::string& x);
-
- /** Set the temperature (K), pressure (Pa), and mass fractions. */
+
+ //! Set the internally storred temperature (K), pressure (Pa), and mass fractions of the phase.
+ /*!
+ * Note, the mass fractions are set to Y[0] = 1.0.
+ * Setting the pressure may involve the solution of a nonlinear equation.
+ *
+ * @param t Temperature (K)
+ * @param p Pressure (Pa)
+ * @param y Vector of mass fractions.
+ * Length is equal to m_kk.
+ */
void setState_TPY(doublereal t, doublereal p, const doublereal* y);
- /** Set the temperature (K), pressure (Pa), and mass fractions. */
+ //! Set the internally storred temperature (K), pressure (Pa), and mass fractions of the phase
+ /*!
+ * Note, the mass fractions are set to Y[0] = 1.0.
+ * Setting the pressure may involve the solution of a nonlinear equation.
+ *
+ * @param t Temperature (K)
+ * @param p Pressure (Pa)
+ * @param y Composition map of mass fractions. Species not in
+ * the composition map are assumed to have zero mass fraction
+ */
void setState_TPY(doublereal t, doublereal p, compositionMap& y);
- /** Set the temperature (K), pressure (Pa), and mass fractions. */
+ //! Set the internally storred temperature (K), pressure (Pa), and mass fractions of the phase
+ /*!
+ * Note, the mass fractions are set to Y[0] = 1.0.
+ * Setting the pressure may involve the solution of a nonlinear equation.
+ *
+ * @param t Temperature (K)
+ * @param p Pressure (Pa)
+ * @param y String containing a composition map of the mass fractions. Species not in
+ * the composition map are assumed to have zero mass fraction
+ */
void setState_TPY(doublereal t, doublereal p, const std::string& y);
- /** Set the pressure (Pa) and mole fractions. */
+
+ //! Set the pressure (Pa) and mole fractions.
+ /*!
+ * Note, the mole fractions are set to X[0] = 1.0.
+ * Setting the pressure may involve the solution of a nonlinear equation.
+ *
+ * @param p Pressure (Pa)
+ * @param x Vector of mole fractions.
+ * Length is equal to m_kk.
+ */
void setState_PX(doublereal p, doublereal* x);
- /** Set the pressure (Pa) and mass fractions. */
+ //! Set the internally storred pressure (Pa) and mass fractions.
+ /*!
+ * Note, the mass fractions are set to Y[0] = 1.0.
+ * Note, the temperature is held constant during this operation.
+ * Setting the pressure may involve the solution of a nonlinear equation.
+ *
+ * @param p Pressure (Pa)
+ * @param y Vector of mass fractions.
+ * Length is equal to m_kk.
+ */
void setState_PY(doublereal p, doublereal* y);
-
- /** Set the specific enthalpy (J/kg) and pressure (Pa). */
+ //! Set the internally storred specific enthalpy (J/kg) and pressure (Pa) of the phase.
+ /*!
+ * @param h Specific enthalpy (J/kg)
+ * @param p Pressure (Pa)
+ * @param tol Optional parameter setting the tolerance of the
+ * calculation.
+ */
virtual void setState_HP(doublereal h, doublereal p,
doublereal tol = 1.e-8);
- /** Set the specific enthalpy (J/kg) and specific volume (m^3/kg). */
+ //! Set the specific internal energy (J/kg) and specific volume (m^3/kg).
+ /*!
+ * This function fixes the internal state of the phase so that
+ * the specific internal energy and specific volume have the value of the input parameters.
+ *
+ * @param u specific internal energy (J/kg)
+ * @param v specific volume (m^3/kg).
+ * @param tol Optional parameter setting the tolerance of the
+ * calculation.
+ */
virtual void setState_UV(doublereal u, doublereal v,
doublereal tol = 1.e-8);
- /** Set the specific entropy (J/kg/K) and pressure (Pa). */
+ //! Set the specific entropy (J/kg/K) and pressure (Pa).
+ /*!
+ * This function fixes the internal state of the phase so that
+ * the specific entropy and the pressure have the value of the input parameters.
+ *
+ * @param s specific entropy (J/kg/K)
+ * @param p specific pressure (Pa).
+ * @param tol Optional parameter setting the tolerance of the
+ * calculation.
+ */
virtual void setState_SP(doublereal s, doublereal p,
doublereal tol = 1.e-8);
- /** Set the specific entropy (J/kg/K) and specific volume (m^3/kg). */
+ //! Set the specific entropy (J/kg/K) and specific volume (m^3/kg).
+ /*!
+ * This function fixes the internal state of the phase so that
+ * the specific entropy and specific volume have the value of the input parameters.
+ *
+ * @param s specific entropy (J/kg/K)
+ * @param v specific volume (m^3/kg).
+ * @param tol Optional parameter setting the tolerance of the
+ * calculation.
+ */
virtual void setState_SV(doublereal s, doublereal v,
doublereal tol = 1.e-8);
- //@}
-
- /**
- * @name Chemical Equilibrium
- * Chemical equilibrium.
- * @{
- */
-
- /**
- * This method is used by the ChemEquil equilibrium solver.
- * It sets the state such that the chemical potentials satisfy
- * \f[ \frac{\mu_k}{\hat R T} = \sum_m A_{k,m}
- * \left(\frac{\lambda_m} {\hat R T}\right) \f] where
- * \f$ \lambda_m \f$ is the element potential of element m. The
- * temperature is unchanged. Any phase (ideal or not) that
- * implements this method can be equilibrated by ChemEquil.
- */
- virtual void setToEquilState(const doublereal* lambda_RT) {
- err("setToEquilState");
- }
-
- //@}
-
-
-
/**
* @internal
* Set equation of state parameters. The number and meaning of
* these depends on the subclass.
* @param n number of parameters
- * @param c array of \i n coefficients
+ * @param c array of n coefficients
*
*/
virtual void setParameters(int n, doublereal* c) {}
@@ -575,20 +612,7 @@ namespace Cantera {
//@{
- /// Critical temperature (K).
- virtual doublereal critTemperature() const {
- err("critTemperature"); return -1.0;
- }
-
- /// Critical pressure (Pa).
- virtual doublereal critPressure() const {
- err("critPressure"); return -1.0;
- }
-
- /// Critical density (kg/m3).
- virtual doublereal critDensity() const {
- err("critDensity"); return -1.0;
- }
+
//@}
@@ -620,15 +644,20 @@ namespace Cantera {
/**
- * @internal Initialize. This method is provided to allow
+ * @internal Initialize.
+ *
+ * This method is provided to allow
* subclasses to perform any initialization required after all
* species have been added. For example, it might be used to
* resize internal work arrays that must have an entry for
- * each species. The base class implementation does nothing,
- * and subclasses that do not require initialization do not
- * need to overload this method. When importing a CTML phase
+ * each species. When importing a CTML phase
* description, this method is called just prior to returning
- * from function importPhase.
+ * from function importPhase().
+ *
+ * Inheriting objects should call this function
+ *
+ * This version sets the mole fraction vector to x[0] = 1.0, and then
+ * calls the ThermoPhase::initThermo() function.
*
* @see importCTML.cpp
*/
@@ -637,20 +666,32 @@ namespace Cantera {
protected:
+ //! Lower value of the temperature for which reference thermo is valid
+ doublereal m_tmin;
+ //! Upper value of the temperature for which reference thermo is valid
+ doublereal m_tmax;
+ //! Current value of the pressure (Pascals)
+ doublereal m_press;
+ //! Value of the reference pressure (Pascals)
+ doublereal m_p0;
- doublereal m_tmin, m_tmax, m_press, m_p0;
-
- /**
- * Last temperature used to evaluate the thermodynamic
- * polynomial.
- */
+ //! Last temperature used to evaluate the thermodynamic polynomial.
mutable doublereal m_tlast;
+
+ //! Dimensionless enthalpy at the (mtlast, m_p0)
mutable array_fp m_h0_RT;
+ //! Dimensionless heat capacity at the (mtlast, m_p0)
mutable array_fp m_cp0_R;
+ //! Dimensionless entropy at the (mtlast, m_p0)
mutable array_fp m_s0_R;
protected:
-
+ /**
+ * @internal
+ * This crucial internal routine calls the species thermo
+ * update program to calculate new species Cp0, H0, and
+ * S0 whenever the temperature has changed.
+ */
void _updateThermo() const;
private: