cantera/src/transport/TransportFactory.cpp
Ray Speth ee95c60813 Simplify error handling to eliminate need for global error stack
All of the functions for manipulating the global error stack
(CanteraError::save, setError, showErrors, etc.) are deprecated. The ability to
store an error is retained only for use in the C and Fortran interfaces so that
the last error message can be retrieved after a function returns an error code.
2015-11-16 19:50:55 -05:00

650 lines
26 KiB
C++

//! @file TransportFactory.cpp Implementation file for class TransportFactory.
// known transport models
#include "cantera/transport/MultiTransport.h"
#include "cantera/transport/MixTransport.h"
#include "cantera/transport/SolidTransport.h"
#include "cantera/transport/DustyGasTransport.h"
#include "cantera/transport/SimpleTransport.h"
#include "cantera/transport/LiquidTransport.h"
#include "cantera/transport/HighPressureGasTransport.h"
#include "cantera/transport/TransportFactory.h"
#include "cantera/transport/SolidTransportData.h"
#include "cantera/base/ctml.h"
#include "cantera/base/stringUtils.h"
#include "cantera/base/utilities.h"
using namespace std;
namespace Cantera
{
TransportFactory* TransportFactory::s_factory = 0;
// declaration of static storage for the mutex
std::mutex TransportFactory::transport_mutex;
//! Exception thrown if an error is encountered while reading the transport database
class TransportDBError : public CanteraError
{
public:
//! Default constructor
/*!
* @param linenum inputs the line number
* @param msg String message to be sent to the user
*/
TransportDBError(size_t linenum, const std::string& msg) :
CanteraError("getTransportData", "error reading transport data: " + msg + "\n") {
}
};
//////////////////// class TransportFactory methods //////////////
TransportFactory::TransportFactory()
{
m_models["Mix"] = cMixtureAveraged;
m_models["Multi"] = cMulticomponent;
m_models["Solid"] = cSolidTransport;
m_models["DustyGas"] = cDustyGasTransport;
m_models["CK_Multi"] = CK_Multicomponent;
m_models["CK_Mix"] = CK_MixtureAveraged;
m_models["Liquid"] = cLiquidTransport;
m_models["Simple"] = cSimpleTransport;
m_models["User"] = cUserTransport;
m_models["HighP"] = cHighP;
m_models["None"] = None;
for (const auto& model : m_models) {
m_modelNames[model.second] = model.first;
}
m_tranPropMap["viscosity"] = TP_VISCOSITY;
m_tranPropMap["ionConductivity"] = TP_IONCONDUCTIVITY;
m_tranPropMap["mobilityRatio"] = TP_MOBILITYRATIO;
m_tranPropMap["selfDiffusion"] = TP_SELFDIFFUSION;
m_tranPropMap["thermalConductivity"] = TP_THERMALCOND;
m_tranPropMap["speciesDiffusivity"] = TP_DIFFUSIVITY;
m_tranPropMap["hydrodynamicRadius"] = TP_HYDRORADIUS;
m_tranPropMap["electricalConductivity"] = TP_ELECTCOND;
m_tranPropMap["defectDiffusivity"] = TP_DEFECTDIFF;
m_tranPropMap["defectActivity"] = TP_DEFECTCONC;
m_LTRmodelMap[""] = LTP_TD_CONSTANT;
m_LTRmodelMap["constant"] = LTP_TD_CONSTANT;
m_LTRmodelMap["arrhenius"] = LTP_TD_ARRHENIUS;
m_LTRmodelMap["coeffs"] = LTP_TD_POLY;
m_LTRmodelMap["exptemp"] = LTP_TD_EXPT;
m_LTImodelMap[""] = LTI_MODEL_NOTSET;
m_LTImodelMap["solvent"] = LTI_MODEL_SOLVENT;
m_LTImodelMap["moleFractions"] = LTI_MODEL_MOLEFRACS;
m_LTImodelMap["massFractions"] = LTI_MODEL_MASSFRACS;
m_LTImodelMap["logMoleFractions"] = LTI_MODEL_LOG_MOLEFRACS;
m_LTImodelMap["pairwiseInteraction"] = LTI_MODEL_PAIRWISE_INTERACTION;
m_LTImodelMap["stefanMaxwell_PPN"] = LTI_MODEL_STEFANMAXWELL_PPN;
m_LTImodelMap["moleFractionsExpT"] = LTI_MODEL_MOLEFRACS_EXPT;
m_LTImodelMap["none"] = LTI_MODEL_NONE;
m_LTImodelMap["multiple"] = LTI_MODEL_MULTIPLE;
}
void TransportFactory::deleteFactory()
{
std::unique_lock<std::mutex> transportLock(transport_mutex);
delete s_factory;
s_factory = 0;
}
std::string TransportFactory::modelName(int model)
{
return getValue<int,string>(factory()->m_modelNames, model, "");
}
LTPspecies* TransportFactory::newLTP(const XML_Node& trNode, const std::string& name,
TransportPropertyType tp_ind, thermo_t* thermo)
{
LTPspecies* ltps = 0;
std::string model = lowercase(trNode["model"]);
switch (m_LTRmodelMap[model]) {
case LTP_TD_CONSTANT:
ltps = new LTPspecies_Const(trNode, name, tp_ind, thermo);
break;
case LTP_TD_ARRHENIUS:
ltps = new LTPspecies_Arrhenius(trNode, name, tp_ind, thermo);
break;
case LTP_TD_POLY:
ltps = new LTPspecies_Poly(trNode, name, tp_ind, thermo);
break;
case LTP_TD_EXPT:
ltps = new LTPspecies_ExpT(trNode, name, tp_ind, thermo);
break;
default:
throw CanteraError("TransportFactory::newLTP","unknown transport model: " + model);
ltps = new LTPspecies(&trNode, name, tp_ind, thermo);
}
return ltps;
}
LiquidTranInteraction* TransportFactory::newLTI(const XML_Node& trNode,
TransportPropertyType tp_ind,
LiquidTransportParams& trParam)
{
LiquidTranInteraction* lti = 0;
thermo_t* thermo = trParam.thermo;
std::string model = trNode["model"];
switch (m_LTImodelMap[model]) {
case LTI_MODEL_SOLVENT:
lti = new LTI_Solvent(tp_ind);
lti->init(trNode, thermo);
break;
case LTI_MODEL_MOLEFRACS:
lti = new LTI_MoleFracs(tp_ind);
lti->init(trNode, thermo);
break;
case LTI_MODEL_MASSFRACS:
lti = new LTI_MassFracs(tp_ind);
lti->init(trNode, thermo);
break;
case LTI_MODEL_LOG_MOLEFRACS:
lti = new LTI_Log_MoleFracs(tp_ind);
lti->init(trNode, thermo);
break;
case LTI_MODEL_PAIRWISE_INTERACTION:
lti = new LTI_Pairwise_Interaction(tp_ind);
lti->init(trNode, thermo);
lti->setParameters(trParam);
break;
case LTI_MODEL_STEFANMAXWELL_PPN:
lti = new LTI_StefanMaxwell_PPN(tp_ind);
lti->init(trNode, thermo);
lti->setParameters(trParam);
break;
case LTI_MODEL_STOKES_EINSTEIN:
lti = new LTI_StokesEinstein(tp_ind);
lti->init(trNode, thermo);
lti->setParameters(trParam);
break;
case LTI_MODEL_MOLEFRACS_EXPT:
lti = new LTI_MoleFracs_ExpT(tp_ind);
lti->init(trNode, thermo);
break;
case LTI_MODEL_NOTSET:
case LTI_MODEL_NONE:
case LTI_MODEL_MULTIPLE:
lti = new LiquidTranInteraction(tp_ind);
lti->init(trNode, thermo);
break;
default:
// @TODO make sure we can throw an error here with existing datasets and tests before changing code
lti = new LiquidTranInteraction(tp_ind);
lti->init(trNode, thermo);
}
return lti;
}
Transport* TransportFactory::newTransport(const std::string& transportModel,
thermo_t* phase, int log_level, int ndim)
{
if (transportModel == "") {
return new Transport;
}
vector_fp state;
Transport* tr = 0, *gastr = 0;
DustyGasTransport* dtr = 0;
phase->saveState(state);
switch (m_models[transportModel]) {
case None:
tr = new Transport;
break;
case cMulticomponent:
tr = new MultiTransport;
tr->init(phase, 0, log_level);
break;
case CK_Multicomponent:
tr = new MultiTransport;
tr->init(phase, CK_Mode, log_level);
break;
case cMixtureAveraged:
tr = new MixTransport;
tr->init(phase, 0, log_level);
break;
case CK_MixtureAveraged:
tr = new MixTransport;
tr->init(phase, CK_Mode, log_level);
break;
case cHighP:
tr = new HighPressureGasTransport;
tr->init(phase, 0, log_level);
break;
case cSolidTransport:
tr = new SolidTransport;
initSolidTransport(tr, phase, log_level);
tr->setThermo(*phase);
break;
case cDustyGasTransport:
tr = new DustyGasTransport;
gastr = new MultiTransport;
gastr->init(phase, 0, log_level);
dtr = (DustyGasTransport*)tr;
dtr->initialize(phase, gastr);
break;
case cSimpleTransport:
tr = new SimpleTransport();
initLiquidTransport(tr, phase, log_level);
tr->setThermo(*phase);
break;
case cLiquidTransport:
tr = new LiquidTransport(phase, ndim);
initLiquidTransport(tr, phase, log_level);
tr->setThermo(*phase);
break;
default:
throw CanteraError("newTransport","unknown transport model: " + transportModel);
}
phase->restoreState(state);
return tr;
}
Transport* TransportFactory::newTransport(thermo_t* phase, int log_level)
{
std::string transportModel = "None";
XML_Node& phaseNode = phase->xml();
if (phaseNode.hasChild("transport")) {
transportModel = phaseNode.child("transport").attrib("model");
}
return newTransport(transportModel, phase,log_level);
}
void TransportFactory::setupLiquidTransport(thermo_t* thermo, int log_level,
LiquidTransportParams& trParam)
{
const std::vector<const XML_Node*> & species_database = thermo->speciesData();
const XML_Node* phase_database = &thermo->xml();
// constant mixture attributes
trParam.thermo = thermo;
trParam.nsp_ = trParam.thermo->nSpecies();
size_t nsp = trParam.nsp_;
trParam.tmin = thermo->minTemp();
trParam.tmax = thermo->maxTemp();
trParam.log_level = log_level;
// Get the molecular weights and load them into trParam
trParam.mw.resize(nsp);
copy(trParam.thermo->molecularWeights().begin(),
trParam.thermo->molecularWeights().end(), trParam.mw.begin());
// Resize all other vectors in trParam
trParam.LTData.resize(nsp);
// Need to identify a method to obtain interaction matrices.
// This will fill LiquidTransportParams members visc_Eij, visc_Sij
trParam.thermalCond_Aij.resize(nsp,nsp);
trParam.diff_Dij.resize(nsp,nsp);
trParam.radius_Aij.resize(nsp,nsp);
XML_Node root, log;
// Note that getLiquidSpeciesTransportData just populates the pure species transport data.
getLiquidSpeciesTransportData(species_database, log, trParam.thermo->speciesNames(), trParam);
// getLiquidInteractionsTransportData() populates the species-species
// interaction models parameters like visc_Eij
if (phase_database->hasChild("transport")) {
XML_Node& transportNode = phase_database->child("transport");
getLiquidInteractionsTransportData(transportNode, log, trParam.thermo->speciesNames(), trParam);
}
}
void TransportFactory::setupSolidTransport(thermo_t* thermo, int log_level,
SolidTransportData& trParam)
{
const XML_Node* phase_database = &thermo->xml();
// constant mixture attributes
trParam.thermo = thermo;
trParam.nsp_ = trParam.thermo->nSpecies();
size_t nsp = trParam.nsp_;
trParam.tmin = thermo->minTemp();
trParam.tmax = thermo->maxTemp();
trParam.log_level = log_level;
// Get the molecular weights and load them into trParam
trParam.mw.resize(nsp);
copy(trParam.thermo->molecularWeights().begin(),
trParam.thermo->molecularWeights().end(), trParam.mw.begin());
XML_Node root, log;
// getSolidTransportData() populates the phase transport models like
// electronic conductivity thermal conductivity, interstitial diffusion
if (phase_database->hasChild("transport")) {
XML_Node& transportNode = phase_database->child("transport");
getSolidTransportData(transportNode, log, thermo->name(), trParam);
}
}
void TransportFactory::initLiquidTransport(Transport* tran,
thermo_t* thermo,
int log_level)
{
LiquidTransportParams trParam;
setupLiquidTransport(thermo, log_level, trParam);
// do model-specific initialization
tran->initLiquid(trParam);
}
void TransportFactory::initSolidTransport(Transport* tran,
thermo_t* thermo,
int log_level)
{
SolidTransportData trParam;
setupSolidTransport(thermo, log_level, trParam);
// do model-specific initialization
tran->initSolid(trParam);
}
void TransportFactory::getLiquidSpeciesTransportData(const std::vector<const XML_Node*> &xspecies,
XML_Node& log,
const std::vector<std::string> &names,
LiquidTransportParams& trParam)
{
std::string name;
// Create a map of species names versus liquid transport data parameters
std::map<std::string, LiquidTransportData> datatable;
// Store the number of species in the phase
size_t nsp = trParam.nsp_;
// Store the number of off-diagonal symmetric interactions between species in the phase
size_t nBinInt = nsp*(nsp-1)/2;
// read all entries in database into 'datatable' and check for errors. Note
// that this procedure validates all entries, not only those for the species
// listed in 'names'.
for (size_t i = 0; i < nsp; i++) {
const XML_Node& sp = *xspecies[i];
name = sp["name"];
vector_fp vCoeff;
// Species with no 'transport' child are skipped. However, if that
// species is in the list, it will throw an exception below.
if (sp.hasChild("transport")) {
XML_Node& trNode = sp.child("transport");
// Fill datatable with LiquidTransportData objects for error checking
// and then insertion into LiquidTransportData objects below.
LiquidTransportData data;
data.speciesName = name;
data.mobilityRatio.resize(nsp*nsp,0);
data.selfDiffusion.resize(nsp,0);
ThermoPhase* temp_thermo = trParam.thermo;
size_t num = trNode.nChildren();
for (size_t iChild = 0; iChild < num; iChild++) {
XML_Node& xmlChild = trNode.child(iChild);
std::string nodeName = xmlChild.name();
switch (m_tranPropMap[nodeName]) {
case TP_VISCOSITY:
data.viscosity = newLTP(xmlChild, name, m_tranPropMap[nodeName], temp_thermo);
break;
case TP_IONCONDUCTIVITY:
data.ionConductivity = newLTP(xmlChild, name, m_tranPropMap[nodeName], temp_thermo);
break;
case TP_MOBILITYRATIO: {
for (size_t iSpec = 0; iSpec< nBinInt; iSpec++) {
XML_Node& propSpecNode = xmlChild.child(iSpec);
std::string specName = propSpecNode.name();
size_t loc = specName.find(":");
std::string firstSpec = specName.substr(0,loc);
std::string secondSpec = specName.substr(loc+1);
size_t index = temp_thermo->speciesIndex(firstSpec)+nsp*temp_thermo->speciesIndex(secondSpec);
data.mobilityRatio[index] = newLTP(propSpecNode, name, m_tranPropMap[nodeName], temp_thermo);
};
};
break;
case TP_SELFDIFFUSION: {
for (size_t iSpec = 0; iSpec< nsp; iSpec++) {
XML_Node& propSpecNode = xmlChild.child(iSpec);
std::string specName = propSpecNode.name();
size_t index = temp_thermo->speciesIndex(specName);
data.selfDiffusion[index] = newLTP(propSpecNode, name, m_tranPropMap[nodeName], temp_thermo);
};
};
break;
case TP_THERMALCOND:
data.thermalCond = newLTP(xmlChild,
name,
m_tranPropMap[nodeName],
temp_thermo);
break;
case TP_DIFFUSIVITY:
data.speciesDiffusivity = newLTP(xmlChild,
name,
m_tranPropMap[nodeName],
temp_thermo);
break;
case TP_HYDRORADIUS:
data.hydroRadius = newLTP(xmlChild,
name,
m_tranPropMap[nodeName],
temp_thermo);
break;
case TP_ELECTCOND:
data.electCond = newLTP(xmlChild,
name,
m_tranPropMap[nodeName],
temp_thermo);
break;
default:
throw CanteraError("getLiquidSpeciesTransportData","unknown transport property: " + nodeName);
}
}
datatable[name] = data;
}
}
trParam.LTData.clear();
for (size_t i = 0; i < trParam.nsp_; i++) {
// Check to see that we have a LiquidTransportData object for all of the
// species in the phase. If not, throw an error.
auto it = datatable.find(names[i]);
if (it == datatable.end()) {
throw TransportDBError(0,"No transport data found for species " + names[i]);
}
LiquidTransportData& trdat = it->second;
// Now, transfer these objects into LTData in the correct phase index
// order by calling the default copy constructor for
// LiquidTransportData.
trParam.LTData.push_back(trdat);
}
}
/*
* Read transport property data from a file for interactions between species in
* a liquid. Given the name of a file containing transport property parameters
* and a list of species names, this method returns an instance of
* TransportParams containing the transport data for these species read from the
* file.
*/
void TransportFactory::getLiquidInteractionsTransportData(const XML_Node& transportNode,
XML_Node& log,
const std::vector<std::string> &names,
LiquidTransportParams& trParam)
{
try {
size_t nsp = trParam.nsp_;
size_t nBinInt = nsp*(nsp-1)/2;
size_t num = transportNode.nChildren();
for (size_t iChild = 0; iChild < num; iChild++) {
//tranTypeNode is a type of transport property like viscosity
XML_Node& tranTypeNode = transportNode.child(iChild);
std::string nodeName = tranTypeNode.name();
trParam.mobilityRatio.resize(nsp*nsp,0);
trParam.selfDiffusion.resize(nsp,0);
ThermoPhase* temp_thermo = trParam.thermo;
if (tranTypeNode.name() == "compositionDependence") {
std::string modelName = tranTypeNode.attrib("model");
auto it = m_LTImodelMap.find(modelName);
if (it == m_LTImodelMap.end()) {
throw CanteraError("TransportFactory::getLiquidInteractionsTransportData",
"Unknown compositionDependence string: " + modelName);
} else {
trParam.compositionDepTypeDefault_ = it->second;
}
} else {
if (tranTypeNode.hasChild("compositionDependence")) {
//compDepNode contains the interaction model
XML_Node& compDepNode = tranTypeNode.child("compositionDependence");
switch (m_tranPropMap[nodeName]) {
break;
case TP_VISCOSITY:
trParam.viscosity = newLTI(compDepNode, m_tranPropMap[nodeName], trParam);
break;
case TP_IONCONDUCTIVITY:
trParam.ionConductivity = newLTI(compDepNode,
m_tranPropMap[nodeName],
trParam);
break;
case TP_MOBILITYRATIO: {
for (size_t iSpec = 0; iSpec< nBinInt; iSpec++) {
XML_Node& propSpecNode = compDepNode.child(iSpec);
string specName = propSpecNode.name();
size_t loc = specName.find(":");
string firstSpec = specName.substr(0,loc);
string secondSpec = specName.substr(loc+1);
size_t index = temp_thermo->speciesIndex(firstSpec)+nsp*temp_thermo->speciesIndex(secondSpec);
trParam.mobilityRatio[index] = newLTI(propSpecNode,
m_tranPropMap[nodeName],
trParam);
};
};
break;
case TP_SELFDIFFUSION: {
for (size_t iSpec = 0; iSpec< nsp; iSpec++) {
XML_Node& propSpecNode = compDepNode.child(iSpec);
string specName = propSpecNode.name();
size_t index = temp_thermo->speciesIndex(specName);
trParam.selfDiffusion[index] = newLTI(propSpecNode,
m_tranPropMap[nodeName],
trParam);
};
};
break;
case TP_THERMALCOND:
trParam.thermalCond = newLTI(compDepNode,
m_tranPropMap[nodeName],
trParam);
break;
case TP_DIFFUSIVITY:
trParam.speciesDiffusivity = newLTI(compDepNode,
m_tranPropMap[nodeName],
trParam);
break;
case TP_HYDRORADIUS:
trParam.hydroRadius = newLTI(compDepNode,
m_tranPropMap[nodeName],
trParam);
break;
case TP_ELECTCOND:
trParam.electCond = newLTI(compDepNode,
m_tranPropMap[nodeName],
trParam);
break;
default:
throw CanteraError("getLiquidInteractionsTransportData","unknown transport property: " + nodeName);
}
}
/* Allow a switch between mass-averaged, mole-averaged
* and solvent specified reference velocities.
* XML code within the transportProperty node
* (i.e. within <viscosity>) should read as follows
* <velocityBasis basis="mass"> <!-- mass averaged -->
* <velocityBasis basis="mole"> <!-- mole averaged -->
* <velocityBasis basis="H2O"> <!-- H2O solvent -->
*/
if (tranTypeNode.hasChild("velocityBasis")) {
std::string velocityBasis =
tranTypeNode.child("velocityBasis").attrib("basis");
if (velocityBasis == "mass") {
trParam.velocityBasis_ = VB_MASSAVG;
} else if (velocityBasis == "mole") {
trParam.velocityBasis_ = VB_MOLEAVG;
} else if (trParam.thermo->speciesIndex(velocityBasis) > 0) {
trParam.velocityBasis_ = static_cast<int>(trParam.thermo->speciesIndex(velocityBasis));
} else {
int linenum = __LINE__;
throw TransportDBError(linenum, "Unknown attribute \"" + velocityBasis + "\" for <velocityBasis> node. ");
}
}
}
}
} catch (CanteraError& err) {
std::cout << err.what() << std::endl;
}
return;
}
void TransportFactory::getSolidTransportData(const XML_Node& transportNode,
XML_Node& log,
const std::string phaseName,
SolidTransportData& trParam)
{
size_t num = transportNode.nChildren();
for (size_t iChild = 0; iChild < num; iChild++) {
//tranTypeNode is a type of transport property like viscosity
XML_Node& tranTypeNode = transportNode.child(iChild);
std::string nodeName = tranTypeNode.name();
ThermoPhase* temp_thermo = trParam.thermo;
//tranTypeNode contains the interaction model
switch (m_tranPropMap[nodeName]) {
case TP_IONCONDUCTIVITY:
trParam.ionConductivity = newLTP(tranTypeNode, phaseName,
m_tranPropMap[nodeName],
temp_thermo);
break;
case TP_THERMALCOND:
trParam.thermalConductivity = newLTP(tranTypeNode, phaseName,
m_tranPropMap[nodeName],
temp_thermo);
break;
case TP_DEFECTDIFF:
trParam.defectDiffusivity = newLTP(tranTypeNode, phaseName,
m_tranPropMap[nodeName],
temp_thermo);
break;
case TP_DEFECTCONC:
trParam.defectActivity = newLTP(tranTypeNode, phaseName,
m_tranPropMap[nodeName],
temp_thermo);
break;
case TP_ELECTCOND:
trParam.electConductivity = newLTP(tranTypeNode, phaseName,
m_tranPropMap[nodeName],
temp_thermo);
break;
default:
throw CanteraError("getSolidTransportData","unknown transport property: " + nodeName);
}
}
}
Transport* newTransportMgr(const std::string& transportModel, thermo_t* thermo, int loglevel, TransportFactory* f, int ndim)
{
if (f == 0) {
f = TransportFactory::factory();
}
return f->newTransport(transportModel, thermo, loglevel, ndim);
}
Transport* newDefaultTransportMgr(thermo_t* thermo, int loglevel, TransportFactory* f)
{
if (f == 0) {
f = TransportFactory::factory();
}
return f->newTransport(thermo, loglevel);
}
}