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This commit is contained in:
Harry Moffat 2010-08-09 21:24:21 +00:00
parent fc101d4049
commit 09e2a0e71d
4 changed files with 87 additions and 49 deletions
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8
Cantera/src/thermo/DebyeHuckel.cpp
View file

@ -915,11 +915,9 @@ namespace Cantera {
delete fxml;
}
/**
* 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 input string that will be interpreted
*/
static int interp_est(std::string estString) {
const char *cc = estString.c_str();

98
Cantera/src/thermo/SpeciesThermoFactory.cpp
View file

@ -53,15 +53,18 @@ namespace Cantera {
boost::mutex SpeciesThermoFactory::species_thermo_mutex ;
#endif
//! Examine the types of species thermo parameterizations,
//! and return a flag indicating the type of reference state thermo manager
//! that will be needed in order to evaluate them all.
/*!
*
* @param spDataNodeList, This vector contains a list
* of species XML nodes that will be in the phase
* @param spDataNodeList This vector contains a list
* of species XML nodes that will be in the phase
* @param has_nasa Return int that indicates whether the phase has a NASA polynomial form for one of its species
* @param has_shomate Return int that indicates whether the phase has a SHOMATE polynomial form for one of its species
* @param has_simple Return int that indicates whether the phase has a SIMPLE polynomial form for one of its species
* @param has_other Return int that indicates whether the phase has a form for one of its species that is not one of the ones listed above.
*
* @todo Make sure that spDadta_node is species Data XML node by checking its name is speciesData
*/
@ -294,11 +297,15 @@ namespace Cantera {
}
/**
* Install a NASA polynomial thermodynamic property
* parameterization for species k into a SpeciesThermo instance.
* This is called by method installThermoForSpecies if a NASA
* block is found in the XML input.
//! Install a NASA polynomial thermodynamic property parameterization for species k into a SpeciesThermo instance.
/*!
* This is called by method installThermoForSpecies if a NASA block is found in the XML input.
*
* @param speciesName String name of the species
* @param sp SpeciesThermo object that will receive the nasa polynomial object
* @param k Species index within the phase
* @param f0ptr Ptr to the first XML_Node for the first NASA polynomial
* @param f1ptr Ptr to the first XML_Node for the first NASA polynomial
*/
static void installNasaThermoFromXML(std::string speciesName,
SpeciesThermo& sp, int k,
@ -377,12 +384,17 @@ namespace Cantera {
#ifdef INCL_NASA96
/**
* Install a NASA96 polynomial thermodynamic property
* parameterization for species k into a SpeciesThermo instance.
//! Install a NASA96 polynomial thermodynamic property parameterization for species k into a SpeciesThermo instance.
/*!
* This is called by method installThermoForSpecies if a NASA block is found in the XML input.
*
* @param speciesName String name of the species
* @param sp SpeciesThermo object that will receive the nasa polynomial object
* @param k Species index within the phase
* @param f0ptr Ptr to the first XML_Node for the first NASA polynomial
* @param f1ptr Ptr to the first XML_Node for the first NASA polynomial
*/
static void installNasa96ThermoFromXML(std::string speciesName,
SpeciesThermo& sp, int k,
static void installNasa96ThermoFromXML(std::string speciesName, SpeciesThermo& sp, int k,
const XML_Node* f0ptr, const XML_Node* f1ptr) {
doublereal tmin0, tmax0, tmin1, tmax1, tmin, tmid, tmax;
@ -570,13 +582,17 @@ namespace Cantera {
sp.install(speciesName, k, SHOMATE, &coef[0], tmin0, tmax0, p0);
}
/**
* Install a Shomate polynomial thermodynamic property
* parameterization for species k.
//! Install a Shomate polynomial thermodynamic property parameterization for species k into a SpeciesThermo instance.
/*!
* This is called by method installThermoForSpecies if a Shomate block is found in the XML input.
*
* @param speciesName String name of the species
* @param sp SpeciesThermo object that will receive the nasa polynomial object
* @param k Species index within the phase
* @param f0ptr Ptr to the first XML_Node for the first NASA polynomial
* @param f1ptr Ptr to the first XML_Node for the first NASA polynomial
*/
static void installShomateThermoFromXML(std::string speciesName,
SpeciesThermo& sp, int k,
static void installShomateThermoFromXML(std::string speciesName, SpeciesThermo& sp, int k,
const XML_Node* f0ptr, const XML_Node* f1ptr) {
doublereal tmin0, tmax0, tmin1, tmax1, tmin, tmid, tmax;
@ -624,11 +640,14 @@ namespace Cantera {
sp.install(speciesName, k, SHOMATE, &c[0], tmin, tmax, p0);
}
/**
* Install a constant-cp thermodynamic property
* parameterization for species k.
//! Install a Simple thermodynamic property parameterization for species k into a SpeciesThermo instance.
/*!
* This is called by method installThermoForSpecies if a SimpleThermo block is found
*
* @param speciesName String name of the species
* @param sp SpeciesThermo object that will receive the nasa polynomial object
* @param k Species index within the phase
* @param f XML_Node for the SimpleThermo block
*/
static void installSimpleThermoFromXML(std::string speciesName,
SpeciesThermo& sp, int k,
@ -647,11 +666,15 @@ namespace Cantera {
sp.install(speciesName, k, SIMPLE, &c[0], tmin, tmax, p0);
}
/**
* Install a NASA9 polynomial thermodynamic property
* parameterization for species k into a SpeciesThermo instance.
* This is called by method installThermoForSpecies if a NASA9
* block is found in the XML input.
//! Install a NASA9 polynomial thermodynamic property parameterization for species k into a SpeciesThermo instance.
/*!
* This is called by method installThermoForSpecies if a NASA9 block is found in the XML input.
*
* @param speciesName String name of the species
* @param sp SpeciesThermo object that will receive the nasa polynomial object
* @param k Species index within the phase
* @param tp Vector of XML Nodes that make up the parameterization
*/
static void installNasa9ThermoFromXML(std::string speciesName,
SpeciesThermo& sp, int k,
@ -705,13 +728,16 @@ namespace Cantera {
}
/**
* Install an Adsorbate thermodynamic property
* parameterization for species k into a SpeciesThermo instance.
* This is called by method installThermoForSpecies if a NASA9
* block is found in the XML input.
*/
#ifdef WITH_ADSORBATE
//! Install a Adsorbate polynomial thermodynamic property parameterization for species k into a SpeciesThermo instance.
/*!
* This is called by method installThermoForSpecies if a Adsorbate block is found in the XML input.
*
* @param speciesName String name of the species
* @param sp SpeciesThermo object that will receive the nasa polynomial object
* @param k Species index within the phase
* @param tp Vector of XML Nodes that make up the parameterization
*/
static void installAdsorbateThermoFromXML(std::string speciesName,
SpeciesThermo& sp, int k,
const XML_Node& f) {
@ -739,8 +765,6 @@ namespace Cantera {
coeffs[0] = nfreq;
coeffs[1] = getFloat(f, "binding_energy", "toSI");
copy(freqs.begin(), freqs.end(), coeffs.begin() + 2);
//posc = new Adsorbate(k, tmin, tmax, pref,
// DATA_PTR(coeffs));
(&sp)->install(speciesName, k, ADSORBATE, &coeffs[0], tmin, tmax, pref);
}
#endif

8
Cantera/src/thermo/ThermoFactory.cpp
View file

@ -87,8 +87,13 @@ namespace Cantera {
#if defined(THREAD_SAFE_CANTERA)
boost::mutex ThermoFactory::thermo_mutex;
#endif
//! Define the number of %ThermoPhase types for use in this factory routine
/*!
* @deprecated This entire structure could be replaced with a std::map
*/
static int ntypes = 18;
//! Define the string name of the %ThermoPhase types that are handled by this factory routine
static string _types[] = {"IdealGas", "Incompressible",
"Surface", "Edge", "Metal", "StoichSubstance",
"PureFluid", "LatticeSolid", "Lattice",
@ -98,6 +103,7 @@ namespace Cantera {
"IonsFromNeutralMolecule"
};
//! Define the integer id of the %ThermoPhase types that are handled by this factory routine
static int _itypes[] = {cIdealGas, cIncompressible,
cSurf, cEdge, cMetal, cStoichSubstance,
cPureFluid, cLatticeSolid, cLattice,

22
Cantera/src/thermo/VPSSMgrFactory.cpp
View file

@ -60,13 +60,23 @@ namespace Cantera {
boost::mutex VPSSMgrFactory::vpss_species_thermo_mutex;
#endif
/*
* Examine the types of species thermo parameterizations,
* and return a flag indicating the type of parameterization
* needed by the species.
//! Examine the types of species thermo parameterizations, and return a flag indicating the type of parameterization
//! needed by the species.
/*!
*
* @param spData_node Species Data XML node. This node contains a list
* of species XML nodes underneath it.
* @param spDataNodeList Species Data XML node. This node contains a list
* of species XML nodes underneath it.
* @param has_nasa_idealGas Boolean indicating that one species has a nasa ideal gas standard state
* @param has_nasa_constVol Boolean indicating that one species has a nasa ideal solution standard state
* @param has_shomate_idealGas Boolean indicating that one species has a shomate ideal gas standard state
* @param has_shomate_constVol Boolean indicating that one species has a shomate ideal solution standard state
* @param has_simple_idealGas Boolean indicating that one species has a simple ideal gas standard state
* @param has_simple_constVol Boolean indicating that one species has a simple ideal solution standard state
* @param has_water Boolean indicating that one species has a water standard state
* @param has_tpx Boolean indicating that one species has a tpx standard state
* @param has_htpx Boolean indicating that one species has a htpx standard state
* @param has_other Boolean indicating that one species has different standard state than the ones listed above
*
* @todo Make sure that spDadta_node is species Data XML node by checking
* its name is speciesData