diff --git a/Cantera/src/transport/LiquidTransport.cpp b/Cantera/src/transport/LiquidTransport.cpp index ce9b75e9b..1dc7a0409 100644 --- a/Cantera/src/transport/LiquidTransport.cpp +++ b/Cantera/src/transport/LiquidTransport.cpp @@ -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") { - /* - * - * or - * - */ - 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 diff --git a/Cantera/src/transport/TransportFactory.cpp b/Cantera/src/transport/TransportFactory.cpp index d3d96f53c..69a468feb 100644 --- a/Cantera/src/transport/TransportFactory.cpp +++ b/Cantera/src/transport/TransportFactory.cpp @@ -43,7 +43,7 @@ #include -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 &xspecies, XML_Node& log, const std::vector &names, GasTransportParams& tr) { - string name; + std::string name; int geom; std::map 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 gindx; + std::string val, type; + map 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 fv; + map fv; welldepth = getFloat(tr, "LJ_welldepth"); diam = getFloat(tr, "LJ_diameter"); @@ -893,7 +893,7 @@ namespace Cantera { * 3.0 * * - * + * * 0.0. 1.0, 2.0, 3.0, 4.0 * * @@ -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 { * 3.0 * * - * + * * 0.0. 1.0, 2.0, 3.0, 4.0 * * @@ -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 { * 3.0 * * - * + * * 0.0. 1.0, 2.0, 3.0, 4.0 * * @@ -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"){ ; } }