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LiquidTransport.cpp

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Removed XML node processing of transport model (species interaction part) from
initLiquid().

m_molefracs_tran and m_concentrations are now properly dimensioned and copied.

TransportFactory.cpp

Corrections to XML node processing in getLiquidSpeciesTransportData
and getLiquidSpeciesInteractionData
This commit is contained in:
John Hewson 2009-10-28 01:05:45 +00:00
parent 217a0b4982
commit cc07e10207
2 changed files with 52 additions and 79 deletions
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62
Cantera/src/transport/LiquidTransport.cpp
View file

@ -120,6 +120,7 @@ namespace Cantera {
m_lambdaSpecies = right.m_lambdaSpecies;
m_iStateMF = -1;
m_molefracs = right.m_molefracs;
m_molefracs_tran = right.m_molefracs_tran;
m_concentrations = right.m_concentrations;
m_chargeSpecies = right.m_chargeSpecies;
m_DiffCoeff_StefMax = right.m_DiffCoeff_StefMax;
@ -168,50 +169,6 @@ namespace Cantera {
m_tmin = m_thermo->minTemp();
m_tmax = m_thermo->maxTemp();
/*
* Read the transport block in the phase XML Node
* It's not an error if this block doesn't exist. Just use the defaults
*/
XML_Node &phaseNode = m_thermo->xml();
if (phaseNode.hasChild("transport")) {
XML_Node& transportNode = phaseNode.child("transport");
if ( transportNode.hasChild("viscosity")) {
XML_Node& viscosityNode = transportNode.child("viscosity");
string viscosityModel = viscosityNode.attrib("model");
if (viscosityModel == "") {
throw CanteraError("LiquidTransport::initLiquid",
"transport::visosity XML node doesn't have a model string");
}
}
string transportModel = transportNode.attrib("model");
if (transportModel == "LiquidTransport") {
/*
* <compositionDependence model="Solvent_Only"/>
* or
* <compositionDependence model="Mixture_Averaged"/>
*/
std::string modelName = "";
if (getOptionalModel(transportNode, "compositionDependence",
modelName)) {
modelName = lowercase(modelName);
if (modelName == "solvent_only") {
m_compositionDepType = 0;
} else if (modelName == "mixture_averaged") {
m_compositionDepType = 1;
} else {
throw CanteraError("LiquidTransport::initLiquid", "Unknown compositionDependence Model: " + modelName);
}
}
}
}
// make a local copy of the molecular weights
m_mw.resize(m_nsp);
copy(m_thermo->molecularWeights().begin(),
@ -359,11 +316,24 @@ namespace Cantera {
<< endl
<< "LiquidTransport model uses hydrodynamicRadius, viscosity "
<< endl
<< "and the Stokes-Einstein equation."
<< "and the Stokes-Einstein equation or Interaction Model."
<< endl;
}
}
/*
* Read the transport block in the phase XML Node
* It's not an error if this block doesn't exist. Just use the defaults
*/
//HERE WE NEED TO GET THINGS FROM
//TransportFactory::getLiquidInteractionsTransportData
m_mode = tr.mode_;
m_viscSpecies.resize(m_nsp);
@ -372,6 +342,8 @@ namespace Cantera {
m_bdiff.resize(m_nsp, m_nsp);
m_molefracs.resize(m_nsp);
m_molefracs_tran.resize(m_nsp);
m_concentrations.resize(m_nsp);
m_spwork.resize(m_nsp);
// resize the internal gradient variables

69
Cantera/src/transport/TransportFactory.cpp
View file

@ -43,7 +43,7 @@
#include <cstdio>
using namespace std;
//using namespace std;
/**
* polynomial degree used for fitting collision integrals
@ -68,7 +68,7 @@ namespace Cantera {
*/
class TransportDBError : public CanteraError {
public:
TransportDBError(int linenum, string msg)
TransportDBError(int linenum, std::string msg)
: CanteraError("getTransportData",
"error reading transport data: "
+ msg + "\n") {}
@ -77,7 +77,7 @@ namespace Cantera {
class NotImplemented : public CanteraError {
public:
NotImplemented(string method) : CanteraError("Transport",
NotImplemented(std::string method) : CanteraError("Transport",
"\n\n\n**** Method "+method+" not implemented. ****\n"
"(Did you forget to specify a transport model?)\n\n\n") {}
};
@ -376,7 +376,7 @@ namespace Cantera {
"no transport XML node");
}
XML_Node& transportNode = phaseNode.child("transport");
string transportModel = transportNode.attrib("model");
std::string transportModel = transportNode.attrib("model");
if (transportModel == "") {
throw CanteraError("TransportFactory::newTransport",
"transport XML node doesn't have a model string");
@ -547,7 +547,7 @@ namespace Cantera {
// This will fill LiquidTransportParams members visc_Eij, visc_Sij
trParam.visc_Eij.resize(nsp,nsp);
trParam.visc_Sij.resize(nsp,nsp);
cout << "Still no support for species viscosity interactions in TransportFactory.cpp" << endl;
std::cout << "Still no support for species viscosity interactions in TransportFactory.cpp" << std::endl;
XML_Node root, log;
// Note that getLiquidSpeciesTransportData just populates the pure species transport data.
@ -724,7 +724,7 @@ namespace Cantera {
void TransportFactory::getTransportData(const std::vector<const XML_Node*> &xspecies,
XML_Node& log, const std::vector<std::string> &names, GasTransportParams& tr)
{
string name;
std::string name;
int geom;
std::map<std::string, GasTransportData> datatable;
doublereal welldepth, diam, dipole, polar, rot;
@ -735,8 +735,8 @@ namespace Cantera {
// errors. Note that this procedure validates all entries, not
// only those for the species listed in 'names'.
string val, type;
map<string, int> gindx;
std::string val, type;
map<std::string, int> gindx;
gindx["atom"] = 100;
gindx["linear"] = 101;
gindx["nonlinear"] = 102;
@ -753,7 +753,7 @@ namespace Cantera {
XML_Node& tr = sp.child("transport");
getString(tr, "geometry", val, type);
geom = gindx[val] - 100;
map<string, doublereal> fv;
map<std::string, doublereal> fv;
welldepth = getFloat(tr, "LJ_welldepth");
diam = getFloat(tr, "LJ_diameter");
@ -893,7 +893,7 @@ namespace Cantera {
* <E units="kcal/gmol"> 3.0 </E>
* </hydrodynamicRadius>
*
* <hydrodynamicRadius model="Coeff">
* <hydrodynamicRadius model="Coeffs">
* <float_array> 0.0. 1.0, 2.0, 3.0, 4.0 </float_array>
* </hydrodynamicRadius>
*
@ -902,8 +902,8 @@ namespace Cantera {
XML_Node& hnode = trNode.child("hydrodynamicRadius");
std::string units = lowercase(hnode["units"]);
if ( units == "" )
cout << "Warning::hydrodynamicRadius units not given for "
<< name << endl
std::cout << "Warning::hydrodynamicRadius units not given for "
<< name << std::endl
<< " Units assumed to be meters." << endl;
std::string model = lowercase(hnode["model"]);
if (model == "" || model == "constant") {
@ -916,10 +916,10 @@ namespace Cantera {
} else throw TransportDBError(linenum,
"negative or zero hydrodynamic radius");
data.model_hydroradius = LTR_MODEL_CONSTANT;
} else if (model == "Arrhenius") {
} else if (model == "arrhenius") {
getArrhenius(hnode, A_k, n_k, Tact_k);
if (A_k <= 0.0) {
throw TransportDBError(linenum, "negative or zero viscosity");
throw TransportDBError(linenum, "negative or zero hydrodynamic radius");
}
// Angstroms -> meters
//already done in getArrhenius???
@ -928,7 +928,7 @@ namespace Cantera {
(data.hydroRadiusCoeffs).push_back(n_k);
(data.hydroRadiusCoeffs).push_back(Tact_k);
data.model_hydroradius = LTR_MODEL_ARRHENIUS;
} else if (model == "coeff") {
} else if (model == "coeffs") {
getFloatArray(hnode, vCoeff, true); // if units labeled, convert Angstroms -> meters
data.hydroRadiusCoeffs = vCoeff;
vCoeff.clear();
@ -951,7 +951,7 @@ namespace Cantera {
* <E units="kcal/gmol"> 3.0 </E>
* </viscosity>
*
* <viscosity model="Coeff">
* <viscosity model="Coeffs">
* <float_array> 0.0. 1.0, 2.0, 3.0, 4.0 </float_array>
* </viscosity>
*
@ -965,7 +965,7 @@ namespace Cantera {
else throw TransportDBError(linenum,
"negative or zero viscosity");
data.model_viscosity = LTR_MODEL_CONSTANT;
} else if (model == "Arrhenius") {
} else if (model == "arrhenius") {
getArrhenius(vnode, A_k, n_k, Tact_k);
if (A_k <= 0.0) {
throw TransportDBError(linenum, "negative or zero viscosity");
@ -974,7 +974,7 @@ namespace Cantera {
(data.viscCoeffs).push_back(n_k);
(data.viscCoeffs).push_back(Tact_k);
data.model_viscosity = LTR_MODEL_ARRHENIUS;
} else if (model == "coeff") {
} else if (model == "coeffs") {
getFloatArray(vnode, vCoeff, true);
data.viscCoeffs = vCoeff;
vCoeff.clear();
@ -1011,7 +1011,7 @@ namespace Cantera {
else throw TransportDBError(linenum,
"negative or zero thermalConductivity");
data.model_thermalCond = LTR_MODEL_CONSTANT;
} else if (model == "Arrhenius") {
} else if (model == "arrhenius") {
getArrhenius(tnode, A_k, n_k, Tact_k);
if (A_k <= 0.0) {
throw TransportDBError(linenum, "negative or zero thermalConductivity");
@ -1020,7 +1020,7 @@ namespace Cantera {
(data.thermalCondCoeffs).push_back(n_k);
(data.thermalCondCoeffs).push_back(Tact_k);
data.model_thermalCond = LTR_MODEL_ARRHENIUS;
} else if (model == "coeff") {
} else if (model == "coeffs") {
getFloatArray(tnode, vCoeff, true);
data.thermalCondCoeffs = vCoeff;
vCoeff.clear();
@ -1044,7 +1044,7 @@ namespace Cantera {
* <E units="kcal/gmol"> 3.0 </E>
* </speciesDiffusivity>
*
* <speciesDiffusivity model="Coeff">
* <speciesDiffusivity model="Coeffs">
* <float_array> 0.0. 1.0, 2.0, 3.0, 4.0 </float_array>
* </speciesDiffusivity>
*
@ -1058,7 +1058,7 @@ namespace Cantera {
else throw TransportDBError(linenum,
"negative or zero speciesDiffusivity");
data.model_speciesDiffusivity = LTR_MODEL_CONSTANT;
} else if (model == "Arrhenius") {
} else if (model == "arrhenius") {
getArrhenius(dnode, A_k, n_k, Tact_k);
if (A_k <= 0.0) {
throw TransportDBError(linenum, "negative or zero speciesDiffusivity");
@ -1067,7 +1067,7 @@ namespace Cantera {
(data.speciesDiffusivityCoeffs).push_back(n_k);
(data.speciesDiffusivityCoeffs).push_back(Tact_k);
data.model_speciesDiffusivity = LTR_MODEL_ARRHENIUS;
} else if (model == "coeff") {
} else if (model == "coeffs") {
getFloatArray(dnode, vCoeff, true);
data.speciesDiffusivityCoeffs = vCoeff;
data.model_speciesDiffusivity = LTR_MODEL_POLY;
@ -1096,9 +1096,9 @@ namespace Cantera {
if (trdat.viscCoeffs[0] <= 0.0 ) {
throw TransportDBError(0,"no viscosity transport data found for species "
+ names[i]);
cout << "No viscosity seen for " << names[i]
std::cout << "No viscosity seen for " << names[i]
<< "but this might not be required depending on what you are trying to do."
<< endl;
<< std::endl;
}
/*
@ -1127,22 +1127,23 @@ namespace Cantera {
if ( transportNode.hasChild("viscosity")) {
XML_Node& viscosityNode = transportNode.child("viscosity");
if ( viscosityNode.hasChild("compositionDependence") ) {
string viscosityModel = viscosityNode.child("compositionDependence").attrib("model");
if (viscosityModel == "") {
XML_Node& compositionNode = viscosityNode.child("compositionDependence");
std::string compositionModel = compositionNode.attrib("model");
if ( compositionModel == "" ) {
throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
"transport::visosity XML node doesn't have a model string");
} else if ( viscosityModel == "none"){
"transport::viscosity XML node doesn't have a model string");
} else if ( compositionModel == "none"){
;
} else if ( viscosityModel == "solvent"){
} else if ( compositionModel == "solvent"){
throw CanteraError("LiquidTransport::getLiquidInteractionsTransportData",
"solvent interactions not implemented");
} else if ( viscosityModel == "moleFractions"){
} else if ( compositionModel == "moleFractions"){
;
} else if ( viscosityModel == "massFractions"){
} else if ( compositionModel == "massFractions"){
;
} else if ( viscosityModel == "logMoleFractions"){
} else if ( compositionModel == "logMoleFractions"){
;
} else if ( viscosityModel == "pairwiseInteractionEnergy"){
} else if ( compositionModel == "pairwiseInteractionEnergy"){
;
}
}