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Doxygen update

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-> Eliminated all of the doxygen warnings. However, there is a long
     way to go in documenting the HMWSoln header file.
This commit is contained in:
Harry Moffat 2007-06-14 15:05:49 +00:00
parent 29c71152f9
commit 56155a1d27
4 changed files with 398 additions and 192 deletions
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5
Cantera/src/thermo/DebyeHuckel.h
View file

@ -1279,10 +1279,9 @@ namespace Cantera {
/*!
* @internal
*
* This function gets called for every call to functions in this
* This function gets called for every call to a public function in this
* class. It checks to see whether the temperature or pressure has changed and
* thus the ss thermodynamics functions for all of the species
* must be recalculated.
* thus whether the ss thermodynamics functions must be recalculated.
*
* @param pres Pressure at which to evaluate the standard states.
* The default, indicated by a -1.0, is to use the current pressure

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

@ -11,11 +11,11 @@
/*
* $Id$
*/
//@{
#ifndef MAX
#define MAX(x,y) (( (x) > (y) ) ? (x) : (y))
#endif
//@}
#include "HMWSoln.h"
//#include "importCTML.h"
#include "ThermoFactory.h"
@ -25,7 +25,7 @@
namespace Cantera {
/**
/*
* Default constructor
*/
HMWSoln::HMWSoln() :
@ -49,7 +49,7 @@ namespace Cantera {
elambda1[i] = 0.0;
}
}
/**
/*
* Working constructors
*
* The two constructors below are the normal way
@ -245,8 +245,8 @@ namespace Cantera {
}
/**
* Test matrix for this object
/*
*
*
* test problems:
@ -691,12 +691,12 @@ namespace Cantera {
"Density is not an independent variable");
}
/**
/*
* Overwritten setTemperature(double) from State.h. This
* function sets the temperature, and makes sure that
* the value propagates to underlying objects.
*/
void HMWSoln::setTemperature(double temp) {
void HMWSoln::setTemperature(doublereal temp) {
m_waterSS->setTemperature(temp);
State::setTemperature(temp);
}

543
Cantera/src/thermo/HMWSoln.h
View file

@ -39,8 +39,9 @@ namespace Cantera {
/*!
* Formulations for the temperature dependence of the Pitzer
* coefficients. Note, the temperature dependence of the
* @name Temperature Dependence of the Pitzer Coefficients
*
* Note, the temperature dependence of the
* Gibbs free energy also depends on the temperature dependence
* of the standard state and the temperature dependence of the
* Debye-Huckel constant, which includes the dielectric constant
@ -60,16 +61,23 @@ namespace Cantera {
*
* beta0 = q0 + q3(1/T - 1/Tr) + q4(ln(T/Tr)) +
* q1(T - Tr) + q2(T**2 - Tr**2)
*
*/
//@{
#define PITZER_TEMP_CONSTANT 0
#define PITZER_TEMP_LINEAR 1
#define PITZER_TEMP_COMPLEX1 2
//@}
/*
* Acceptable ways to calculate the value of A_Debye
* @name ways to calculate the value of A_Debye
*
* These defines determine the way A_Debye is calculated
*/
//@{
#define A_DEBYE_CONST 0
#define A_DEBYE_WATER 1
//@}
class WaterProps;
class WaterPDSS;
@ -270,10 +278,6 @@ namespace Cantera {
* input file. For example, as species which is charged is given the "chargedSpecies" default
* category. A neutral solute species is put into the "nonpolarNeutral" category by default.
*
* The specification of solute activity coefficients depends on the model
* assumed for the Debye-Huckel term. The model is set by the
* internal parameter #m_formDH. We will now describe each category in its own section.
*
*
* <H3> Debye-Huckel Dilute Limit </H3>
*
@ -665,13 +669,31 @@ namespace Cantera {
public:
/// Default Constructor
//! Default Constructor
HMWSoln();
//! Full constructor for setting up the entire ThermoPhase Object
/*!
* Working constructors
*
* The two constructors below are the normal way
* the phase initializes itself. They are shells that call
* the routine initThermo(), with a reference to the
* XML database to get the info for the phase.
*
* @param inputFile Name of the input file containing the phase XML data
* to set up the object
* @param id ID of the phase in the input file. Defaults to the
* empty string.
*/
HMWSoln(std::string inputFile, std::string id = "");
//! Full constructor for setting up the entire ThermoPhase Object
//! Full constructor for creating the phase.
/*!
* @param phaseRef XML phase node containing the description of the phase
* @param id id attribute containing the name of the phase.
* (default is the empty string)
*/
HMWSoln(XML_Node& phaseRef, std::string id = "");
@ -696,9 +718,36 @@ namespace Cantera {
*/
HMWSoln& operator=(const HMWSoln& right);
/**
* This is a special constructor, used to replicate test problems
* during the initial verification of the object
//! This is a special constructor, used to replicate test problems
//! during the initial verification of the object
/*!
*
*
* test problems:
* 1 = NaCl problem - 5 species -
* the thermo is read in from an XML file
*
* speci molality charge
* Cl- 6.0954 6.0997E+00 -1
* H+ 1.0000E-08 2.1628E-09 1
* Na+ 6.0954E+00 6.0997E+00 1
* OH- 7.5982E-07 1.3977E-06 -1
* HMW_params____beta0MX__beta1MX__beta2MX__CphiMX_____alphaMX__thetaij
* 10
* 1 2 0.1775 0.2945 0.0 0.00080 2.0 0.0
* 1 3 0.0765 0.2664 0.0 0.00127 2.0 0.0
* 1 4 0.0 0.0 0.0 0.0 0.0 -0.050
* 2 3 0.0 0.0 0.0 0.0 0.0 0.036
* 2 4 0.0 0.0 0.0 0.0 0.0 0.0
* 3 4 0.0864 0.253 0.0 0.0044 2.0 0.0
* Triplet_interaction_parameters_psiaa'_or_psicc'
* 2
* 1 2 3 -0.004
* 1 3 4 -0.006
*
* @param testProb Hard -coded test problem to instantiate.
* Current valid values are 1.
*/
HMWSoln(int testProb);
@ -983,18 +1032,23 @@ namespace Cantera {
* @return
* Returns the standard Concentration in units of
* m<SUP>3</SUP> kmol<SUP>-1</SUP>.
*
* @param k Species index
*/
virtual doublereal standardConcentration(int k=0) const;
/**
* Returns the natural logarithm of the standard
* concentration of the kth species
//! Returns the natural logarithm of the standard
//! concentration of the kth species
/*!
* @param k Species index
*/
virtual doublereal logStandardConc(int k=0) const;
/**
* Returns the units of the standard and generalized
* concentrations Note they have the same units, as their
//! 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.
*
@ -1002,6 +1056,12 @@ namespace Cantera {
* units are needed. Usually, MKS units are assumed throughout
* the program and in the XML input files.
*
* The base %ThermoPhase class assigns the default 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
* dimensions in the Phase class.
@ -1009,25 +1069,38 @@ namespace Cantera {
* uA[3] = Pa(pressure) units - default = 0;
* uA[4] = Temperature units - default = 0;
* uA[5] = time units - default = 0
* @param k species index. Defaults to 0.
* @param sizeUA output int containing the size of the vector.
* Currently, this is equal to 6.
*/
virtual void getUnitsStandardConc(double *uA, int k = 0,
int sizeUA = 6) const;
/**
* Get the array of non-dimensional molality-based activities at
* the current solution temperature, pressure, and
* solution concentration.
//! Get the array of non-dimensional activities at
//! the current solution temperature, pressure, and solution concentration.
/*!
*
* We resolve this function at this level by calling
* on the activityConcentration function. However,
* derived classes may want to override this default
* implementation.
*
* (note solvent is on molar scale).
*
* @param ac Output vector of activities. Length: m_kk.
*/
virtual void getActivities(doublereal* ac) const;
/**
* Get the array of non-dimensional molality-based
* activity coefficients at
* the current solution temperature, pressure, and
* solution concentration.
* (note solvent is on molar scale. The solvent molar
* based activity coefficient is returned).
//! Get the array of non-dimensional molality-based
//! activity coefficients at
//! the current solution temperature, pressure, and solution concentration.
/*!
* note solvent is on molar scale. The solvent molar
* based activity coefficient is returned.
*
* @param acMolality Vector of Molality-based activity coefficients
* Length: m_kk
*/
virtual void
getMolalityActivityCoefficients(doublereal* acMolality) const;
@ -1036,80 +1109,87 @@ namespace Cantera {
/// @name Partial Molar Properties of the Solution -----------------
//@{
/**
* Get the species chemical potentials. Units: J/kmol.
//! Get the species chemical potentials. Units: J/kmol.
/*!
*
* This function returns a vector of chemical potentials of the
* species in solution.
*
* \f[
* \mu_k = \mu^{ref}_k(T) + V_k * (p - p_o) + R T ln(X_k)
* \f]
* or another way to phrase this is
* \f[
* \mu_k = \mu^o_k(T,p) + R T ln(X_k)
* \f]
* where \f$ \mu^o_k(T,p) = \mu^{ref}_k(T) + V_k * (p - p_o)\f$
* \mu_k = \mu^{\triangle}_k(T,P) + R T ln(\gamma_k^{\triangle} m_k)
* \f]
*
* @param mu Output vector of species chemical
* potentials. Length: m_kk. Units: J/kmol
*/
virtual void getChemPotentials(doublereal* mu) const;
/**
* Returns an array of partial molar enthalpies for the species
* in the mixture.
* Units (J/kmol)
//! Returns an array of partial molar enthalpies for the species
//! in the mixture. Units (J/kmol)
/*!
* For this phase, the partial molar enthalpies are equal to the
* pure species enthalpies
* standard state enthalpies modified by the derivative of the
* molality-based activity coefficent wrt temperature
*
* \f[
* \bar h_k(T,P) = \hat h^{ref}_k(T) + (P - P_{ref}) \hat V^0_k
* \bar h_k(T,P) = h^{\triangle}_k(T,P) - R T^2 \frac{d \ln(\gamma_k^\triangle)}{dT}
* \f]
* The reference-state pure-species enthalpies,
* \f$ \hat h^{ref}_k(T) \f$,
* at the reference pressure,\f$ P_{ref} \f$,
* are computed by the species thermodynamic
* property manager. They are polynomial functions of temperature.
* @see SpeciesThermo
* The solvent partial molar enthalpy is equal to
* \f[
* \bar h_o(T,P) = h^{o}_o(T,P) - R T^2 \frac{d \ln(a_o}{dT}
* \f]
*
*
* @param hbar Output vector of species partial molar enthalpies.
* Length: m_kk. units are J/kmol.
*/
virtual void getPartialMolarEnthalpies(doublereal* hbar) const;
//! Returns an array of partial molar entropies of the species in the
//! solution. Units: J/kmol/K.
/**
* getPartialMolarEntropies() (virtual, const)
*
* Returns an array of partial molar entropies of the species in the
* solution. Units: J/kmol.
*
* Maxwell's equations provide an insight in how to calculate this
* (p.215 Smith and Van Ness)
* (p.215 Smith and Van Ness)
*
* d(chemPot_i)/dT = -sbar_i
*
*
* For this phase, the partial molar entropies are equal to the
* SS species entropies plus the ideal solution contribution.following
* contribution:
* SS species entropies plus the ideal solution contribution
* plus complicated functions of the
* temperature derivative of the activity coefficents.
*
* \f[
* \bar s_k(T,P) = \hat s^0_k(T) - R log(M0 * molality[k])
* \bar s_k(T,P) = \hat s^0_k(T) - R log(M0 * molality[k])
* \f]
* \f[
* \bar s_solvent(T,P) = \hat s^0_solvent(T)
* - R ((xmolSolvent - 1.0) / xmolSolvent)
* \bar s_solvent(T,P) = \hat s^0_solvent(T)
* - R ((xmolSolvent - 1.0) / xmolSolvent)
* \f]
*
* The reference-state pure-species entropies,\f$ \hat s^0_k(T) \f$,
* at the reference pressure, \f$ P_{ref} \f$, are computed by the
* species thermodynamic
* property manager. They are polynomial functions of temperature.
* @see SpeciesThermo
* @param sbar Output vector of species partial molar entropies.
* Length = m_kk. units are J/kmol/K.
*/
virtual void getPartialMolarEntropies(doublereal* sbar) const;
/**
* returns an array of partial molar volumes of the species
* in the solution. Units: m^3 kmol-1.
//! Return an array of partial molar volumes for the
//! species in the mixture. Units: m^3/kmol.
/*!
* For this solution, the partial molar volumes are functions
* of the pressure derivatives of the activity coefficients.
*
* For this solution, thepartial molar volumes are equal to the
* constant species molar volumes.
* @param vbar Output vector of speciar partial molar volumes.
* Length = m_kk. units are m^3/kmol.
*/
virtual void getPartialMolarVolumes(doublereal* vbar) const;
//! Return an array of partial molar heat capacities for the
//! species in the mixture. Units: J/kmol/K
/*!
* @param cpbar Output vector of species partial molar heat
* capacities at constant pressure.
* Length = m_kk. units are J/kmol/K.
*/
virtual void getPartialMolarCp(doublereal* cpbar) const;
@ -1120,7 +1200,13 @@ namespace Cantera {
//@{
/**
//! Get the array of chemical potentials at unit activity for the species
//! at their standard states at the current <I>T</I> and <I>P</I> of the solution.
/*!
* These are the standard state chemical potentials \f$ \mu^0_k(T,P)
* \f$. The values are evaluated at the current
* temperature and pressure of the solution
*
* Get the standard state chemical potentials of the species.
* This is the array of chemical potentials at unit activity
* \f$ \mu^0_k(T,P) \f$.
@ -1132,90 +1218,130 @@ namespace Cantera {
* on T and P. This is the norm for liquid and solid systems.
*
* units = J / kmol
*
* @param mu Output vector of chemical potentials.
* Length: m_kk.
*/
virtual void getStandardChemPotentials(doublereal* mu) const;
/**
* Get the nondimensional gibbs function for the species
* standard states at the current T and P of the solution.
*
//! Get the nondimensional Gibbs functions for the species
//! in their standard states at the current <I>T</I> and <I>P</I> of the solution.
/*!
* The standard states of the solutes are on the unit molality basis.
* \f[
* \mu^0_k(T,P) = \mu^{ref}_k(T) + (P - P_{ref}) * V_k
* \mu^{\triangle}_k(T,P) = \mu^{\triangle,ref}_k(T) + (P - P_{ref}) * V_k
* \f]
* where \f$V_k\f$ is the molar volume of pure species <I>k</I>.
* \f$ \mu^{ref}_k(T)\f$ is the chemical potential of pure
*
* where \f$V_k\f$ is the molar volume of pure species <I>k</I>.
* \f$ \mu^{\triangle,ref}_k(T)\f$ is the chemical potential of pure
* species <I>k</I> at the reference pressure, \f$P_{ref}\f$.
*
* @param grt Vector of length m_kk, which on return sr[k]
* will contain the nondimensional
* standard state gibbs function for species k.
* A real water model is used. Therefore, \f$ \mu^{o}_0(T,P) \f$ is a
* complicated function of temperature and pressure.
*
* @param grt Output vector of nondimensional standard state gibbs free energies
* Length: m_kk.
*/
virtual void getGibbs_RT(doublereal* grt) const;
/**
* Get the nondimensional Gibbs functions for the standard
* state of the species at the current T and P.
//! Get the Gibbs functions for the standard
//! state of the species at the current <I>T</I> and <I>P</I> of the solution
/*!
* The standard states are on the unit molality basis.
* Units are Joules/kmol
* @param gpure Output vector of standard state gibbs free energies
* Length: m_kk.
*/
virtual void getPureGibbs(doublereal* gpure) const;
/**
*
* getEnthalpy_RT() (virtual, const)
*
* Get the array of nondimensional Enthalpy functions for the
* standard states
* species at the current <I>T</I> and <I>P</I> of the solution.
//! Get the nondimensional Enthalpy functions for the species
//! at their standard states at the current <I>T</I> and <I>P</I> of the solution.
/*!
* The standard states are on the unit molality basis.
* We assume an incompressible constant partial molar
* volume here:
* \f[
* h^0_k(T,P) = h^{ref}_k(T) + (P - P_{ref}) * V_k
* \f]
* where \f$V_k\f$ is the molar volume of SS species <I>k<\I>.
* volume for the solutes.
*
* \f[
* h^{\triangle}_k(T,P) = h^{\triangle,ref}_k(T) + (P - P_{ref}) * V_k
* \f]
*
* where \f$V_k\f$ is the molar volume of SS species <I>k</I>.
* \f$ h^{ref}_k(T)\f$ is the enthalpy of the SS
* species <I>k<\I> at the reference pressure, \f$P_{ref}\f$.
* species <I>k</I> at the reference pressure, \f$P_{ref}\f$.
*
* The solvent water enthalpy is obtained from a pure water
* equation of state model.
*
* @param hrt Output vector of nondimensional standard state enthalpies.
* Length: m_kk.
*/
virtual void getEnthalpy_RT(doublereal* hrt) const;
/**
* Get the nondimensional Entropies for the species
* standard states at the current T and P of the solution.
//! Get the array of nondimensional Entropy functions for the
//! standard state species at the current <I>T</I> and <I>P</I> of the solution.
/*!
*
* The standard states are on the unit molality basis.
*
* \f[
* s^{\triangle}_k(T,P) = s^{\triangle,ref}_k(T)
* \f]
*
* Note, this is equal to the reference state entropies
* due to the zero volume expansivity:
* i.e., (dS/dp)_T = (dV/dT)_P = 0.0
*
* @param sr Vector of length m_kk, which on return sr[k]
* will contain the nondimensional
* standard state entropy of species k.
* The solvent water entropy is obtained from a pure water
* equation of state model.
*
* @param sr Output vector of nondimensional standard state entropies.
* Length: m_kk. The solvent water is species 0, always.
*/
virtual void getEntropy_R(doublereal* sr) const;
/**
* Get the nondimensional heat capacity at constant pressure
* function for the species
* standard states at the current T and P of the solution.
//! Get the nondimensional Heat Capacities at constant
//! pressure for the species standard states
//! at the current <I>T</I> and <I>P</I> of the solution
/*!
* The standard states are on the unit molality basis.
* For the solutes:
* \f[
* Cp^0_k(T,P) = Cp^{ref}_k(T)
* Cp^\triangle_k(T,P) = Cp^{\triangle,ref}_k(T)
* \f]
* where \f$V_k\f$ is the molar volume of pure species <I>k</I>.
*
* \f$ Cp^{ref}_k(T)\f$ is the constant pressure heat capacity
* of species <I>k</I> at the reference pressure, \f$p_{ref}\f$.
*
* The solute heat capacity is obtained from a pure water
* equation of state model, so it depends on T and P.
*
* @param cpr Vector of length m_kk, which on return cpr[k]
* will contain the nondimensional
* constant pressure heat capacity for species k.
* constant pressure heat capacity for species k.
*/
virtual void getCp_R(doublereal* cpr) const;
/**
* Get the molar volumes of each species in their standard
* states at the current
* <I>T</I> and <I>P</I> of the solution.
//! Get the molar volumes of the species standard states at the current
//! <I>T</I> and <I>P</I> of the solution.
/*!
* The current model assumes that an incompressible molar volume for
* all solutes. The molar volume for the water solvent, however,
* is obtained from a pure water equation of state, waterSS.
* Therefore, the water standard state varies with both T and P.
* It is an error to request the water molar volume at a T and P
* where the water phase is not stable phase.
*
* units = m^3 / kmol
*
* @param vol Output vector containing the standard state volumes.
* Length: m_kk. The solvent water is species 0, always.
*/
virtual void getStandardVolumes(doublereal *vol) const;
//! Returns the vector of nondimensional
//! 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.
/*!
@ -1224,7 +1350,7 @@ namespace Cantera {
*/
virtual void getGibbs_RT_ref(doublereal *grt) const;
//! Returns the vector of nondimensional
//! Returns the vector of nondimensional
//! enthalpies of the reference state at the current temperature
//! of the solution and the reference pressure for the species.
/*!
@ -1243,11 +1369,11 @@ namespace Cantera {
*/
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 each species.
/*!
* Returns the vector of nondimensional
* constant pressure heat capacities of the reference state
* at the current temperature of the solution
* and reference pressure for each species.
*
* @param cprt Output vector of nondimensional reference state
* heat capacities at constant pressure for the species.
@ -1271,14 +1397,13 @@ namespace Cantera {
/*!
* @internal
*
* This function gets called for every call to functions in this
* This function gets called for every call to a public function in this
* class. It checks to see whether the temperature or pressure has changed and
* thus the ss thermodynamics functions for all of the species
* must be recalculated.
* thus whether the ss thermodynamics functions must be recalculated.
*
*
* Note, this will throw an error. It must be reimplemented in derived classes.
*/
* @param pres Pressure at which to evaluate the standard states.
* The default, indicated by a -1.0, is to use the current pressure
*/
virtual void _updateStandardStateThermo(doublereal pres = -1.0) const;
//@}
@ -1436,38 +1561,53 @@ namespace Cantera {
* -------------- Utilities -------------------------------
*/
/**
* Return a reference to the species thermodynamic property
* manager. @todo This method will fail if no species thermo
* manager.
*
* @todo This method will fail if no species thermo
* manager has been installed.
*/
SpeciesThermo& speciesThermo() { return *m_spthermo; }
/*
* constructPhaseFile()
*
* Import, construct, and initialize a HMWSoln phase
* specification from an XML tree into the current object.
*
* This routine is a precursor to constructPhaseXML(XML_Node*)
//! Initialization of a HMWSoln phase using an xml file
/*!
* This routine is a precursor to initThermo(XML_Node*)
* routine, which does most of the work.
*
* @param inputFile XML file containing the description of the
* phase
*
* @param id Optional parameter identifying the name of the
* phase. If none is given, the first XML
* phase element will be used.
*/
void constructPhaseFile(std::string inputFile, std::string id);
/*
* constructPhaseXML
//! Import and initialize a HMWSoln phase
//! specification in an XML tree into the current object.
/*!
* Here we read an XML description of the phase.
* We import descriptions of the elements that make up the
* species in a phase.
* We import information about the species, including their
* reference state thermodynamic polynomials. We then freeze
* the state of the species.
*
* This is the main routine for constructing the phase.
* Then, we read the species molar volumes from the xml
* tree to finish the initialization.
*
* Most of the work is carried out by the cantera base
* routine, importPhase(). That routine imports all of the
* species and element data, including the standard states
* of the species.
* @param phaseNode This object must be the phase node of a
* complete XML tree
* description of the phase, including all of the
* species data. In other words while "phase" must
* point to an XML phase object, it must have
* sibling nodes "speciesData" that describe
* the species in the phase.
*
* Then, In this routine, we read the information
* particular to the specification of the activity
* coefficient model for the Pitzer parameterization.
* @param id ID of the phase. If nonnull, a check is done
* to see if phaseNode is pointing to the phase
* with the correct id.
*/
void constructPhaseXML(XML_Node& phaseNode, std::string id);
@ -1525,6 +1665,12 @@ namespace Cantera {
* A_Debye = (F e B_Debye) / (8 Pi epsilon R T)
*
* Units = sqrt(kg/gmol)
*
* @param temperature Temperature of the derivative calculation
* or -1 to indicate the current temperature
*
* @param pressure Pressure of the derivative calcualtion
* or -1 to indicate the current pressure
*/
virtual double A_Debye_TP(double temperature = -1.0,
double pressure = -1.0) const;
@ -1537,6 +1683,12 @@ namespace Cantera {
* A_Debye = (F e B_Debye) / (8 Pi epsilon R T)
*
* Units = sqrt(kg/gmol)
*
* @param temperature Temperature of the derivative calculation
* or -1 to indicate the current temperature
*
* @param pressure Pressure of the derivative calcualtion
* or -1 to indicate the current pressure
*/
virtual double dA_DebyedT_TP(double temperature = -1.0,
double pressure = -1.0) const;
@ -1549,6 +1701,12 @@ namespace Cantera {
* A_Debye = (F e B_Debye) / (8 Pi epsilon R T)
*
* Units = sqrt(kg/gmol)
*
* @param temperature Temperature of the derivative calculation
* or -1 to indicate the current temperature
*
* @param pressure Pressure of the derivative calcualtion
* or -1 to indicate the current pressure
*/
virtual double dA_DebyedP_TP(double temperature = -1.0,
double pressure = -1.0) const;
@ -1563,6 +1721,12 @@ namespace Cantera {
*
* Units = sqrt(kg/gmol) (RT)
*
*
* @param temperature Temperature of the derivative calculation
* or -1 to indicate the current temperature
*
* @param pressure Pressure of the derivative calcualtion
* or -1 to indicate the current pressure
*/
double ADebye_L(double temperature = -1.0,
double pressure = -1.0) const;
@ -1578,6 +1742,12 @@ namespace Cantera {
* A_J = 2 A_L/T + 4 * R * T * T * d2(A_phi)/dT2
*
* Units = sqrt(kg/gmol) (R)
*
* @param temperature Temperature of the derivative calculation
* or -1 to indicate the current temperature
*
* @param pressure Pressure of the derivative calcualtion
* or -1 to indicate the current pressure
*/
double ADebye_J(double temperature = -1.0,
double pressure = -1.0) const;
@ -1590,26 +1760,38 @@ namespace Cantera {
* A_V = - dA_phidP * (4 * R * T)
*
* Units = sqrt(kg/gmol) (RT) / Pascal
*
* @param temperature Temperature of the derivative calculation
* or -1 to indicate the current temperature
*
* @param pressure Pressure of the derivative calcualtion
* or -1 to indicate the current pressure
*
*/
double ADebye_V(double temperature = -1.0,
double pressure = -1.0) const;
/**
* Value of the 2nd derivative of the Debye Huckel constant with
* respect to temperature as a function of temperature
* and pressure.
//! Value of the 2nd derivative of the Debye Huckel constant with
//! respect to temperature as a function of temperature
//! and pressure.
/*!
*
* A_Debye = (F e B_Debye) / (8 Pi epsilon R T)
*
* Units = sqrt(kg/gmol)
*
* @param temperature Temperature of the derivative calculation
* or -1 to indicate the current temperature
*
* @param pressure Pressure of the derivative calcualtion
* or -1 to indicate the current pressure
*/
virtual double d2A_DebyedT2_TP(double temperature = -1.0,
double pressure = -1.0) const;
/*
* AionicRadius()
*
* Reports the ionic radius of the kth species
//! Reports the ionic radius of the kth species
/*!
* @param k Species index
*/
double AionicRadius(int k = 0) const;
@ -1683,7 +1865,17 @@ namespace Cantera {
* bimolecular rxns which have units of m-3 kmol-1 s-1.)
*/
int m_formGC;
//! Vector containing the electrolyte species type
/*!
* The possible types are:
* - solvent
* - Charged Species
* - weakAcidAssociated
* - strongAcidAssociated
* - polarNeutral
* - nonpolarNeutral .
*/
vector_int m_electrolyteSpeciesType;
/**
@ -1779,11 +1971,17 @@ namespace Cantera {
*/
mutable double m_A_Debye;
/**
* Water standard state -> derived from the
* equation of state for water.
//! Water standard state calculator
/*!
* derived from the equation of state for water.
*/
WaterPDSS *m_waterSS;
//! density of standard-state water
/*!
* internal temporary variable
*/
double m_densWaterSS;
/**
@ -2042,7 +2240,8 @@ namespace Cantera {
*/
vector_fp m_Psi_ijk_P;
/*
//! Lambda coefficient for the ij interaction
/*!
* Array of 2D data used in the Pitzer/HMW formulation.
* Lambda_ij[i][j] represents the lambda coefficient for the
* ij interaction. This is a general interaction representing
@ -2097,10 +2296,10 @@ namespace Cantera {
* -------- Temporary Variables Used in the Activity Coeff Calc
*/
/*
* Set up a counter variable for keeping track of symmetric binary
* interactions amongst the solute species.
*
//! a counter variable for keeping track of symmetric binary
//! interactions amongst the solute species.
/*!
* n = m_kk*i + j
* m_CounterIJ[n] = counterIJ
*/
@ -2370,12 +2569,14 @@ namespace Cantera {
*/
void s_updatePitzerSublnMolalityActCoeff() const;
/*
* Calculate the lambda interactions.
*
//! Calculate the lambda interactions.
/*!
*
* Calculate E-lambda terms for charge combinations of like sign,
* using method of Pitzer (1975).
*
* @param is Ionic strength
*/
void calc_lambdas(double is) const;
@ -2482,6 +2683,12 @@ namespace Cantera {
*/
void readXMLLambdaNeutral(XML_Node &BinSalt);
//! utility function to assign an integer value from a string
//! for the ElectrolyteSpeciesType field.
/*!
* @param estString string name of the electrolyte species type
*/
static int interp_est(std::string estString);
public:
/*!

26
Cantera/src/thermo/HMWSoln_input.cpp
View file

@ -22,13 +22,13 @@ using namespace std;
namespace Cantera {
/**
* interp_est() (static)
*
* utility function to assign an integer value from a string
* for the ElectrolyteSpeciesType field.
//! utility function to assign an integer value from a string
//! for the ElectrolyteSpeciesType field.
/*!
* @param estString string name of the electrolyte species type
*/
static int interp_est(std::string estString) {
int HMWSoln::interp_est(std::string estString) {
const char *cc = estString.c_str();
if (!strcasecmp(cc, "solvent")) {
return cEST_solvent;
@ -50,7 +50,7 @@ namespace Cantera {
return rval;
}
/**
/*
* Process an XML node called "SimpleSaltParameters.
* This node contains all of the parameters necessary to describe
* the Pitzer model for that particular binary salt.
@ -585,7 +585,7 @@ namespace Cantera {
}
}
/**
/*
* Initialization routine for a HMWSoln phase.
*
* This is a virtual routine. This routine will call initThermo()
@ -596,7 +596,7 @@ namespace Cantera {
initLengths();
}
/**
/*
* Import, construct, and initialize a HMWSoln phase
* specification from an XML tree into the current object.
*
@ -610,7 +610,7 @@ namespace Cantera {
* phase. If none is given, the first XML
* phase element will be used.
*/
void HMWSoln::constructPhaseFile(string inputFile, string id) {
void HMWSoln::constructPhaseFile(std::string inputFile, std::string id) {
if (inputFile.size() == 0) {
throw CanteraError("HMWSoln:constructPhaseFile",
@ -640,7 +640,7 @@ namespace Cantera {
delete fxml;
}
/**
/*
* Import, construct, and initialize a HMWSoln phase
* specification from an XML tree into the current object.
*
@ -667,7 +667,7 @@ namespace Cantera {
* to see if phaseNode is pointing to the phase
* with the correct id.
*/
void HMWSoln::constructPhaseXML(XML_Node& phaseNode, string id) {
void HMWSoln::constructPhaseXML(XML_Node& phaseNode, std::string id) {
string stemp;
if (id.size() > 0) {
string idp = phaseNode.id();
@ -815,7 +815,7 @@ namespace Cantera {
* with the correct id.
*/
void HMWSoln::
initThermoXML(XML_Node& phaseNode, string id) {
initThermoXML(XML_Node& phaseNode, std::string id) {
int k;
string stemp;
/*