Mu0Poly* newMu0ThermoFromXML(const XML_Node& Mu0Node)
{
bool dimensionlessMu0Values = false;
doublereal h298 = 0.0;
if (Mu0Node.hasChild("H298")) {
h298 = getFloat(Mu0Node, "H298", "actEnergy");
}
size_t numPoints = 1;
if (Mu0Node.hasChild("numPoints")) {
numPoints = getInteger(Mu0Node, "numPoints");
}
vector_fp cValues(numPoints);
const XML_Node* valNode_ptr = getByTitle(Mu0Node, "Mu0Values");
if (!valNode_ptr) {
throw CanteraError("installMu0ThermoFromXML", "missing Mu0Values");
}
getFloatArray(*valNode_ptr, cValues, true, "actEnergy");
// Check to see whether the Mu0's were input in a dimensionless form. If
// they were, then the assumed temperature needs to be adjusted from the
// assumed T = 273.15
if (valNode_ptr->attrib("units") == "Dimensionless") {
dimensionlessMu0Values = true;
}
if (cValues.size() != numPoints) {
throw CanteraError("installMu0ThermoFromXML", "numPoints inconsistent");
}
vector_fp cTemperatures(numPoints);
const XML_Node* tempNode_ptr = getByTitle(Mu0Node, "Mu0Temperatures");
if (!tempNode_ptr) {
throw CanteraError("installMu0ThermoFromXML",
"missing Mu0Temperatures");
}
getFloatArray(*tempNode_ptr, cTemperatures, false);
if (cTemperatures.size() != numPoints) {
throw CanteraError("installMu0ThermoFromXML", "numPoints inconsistent");
}
// Fix up dimensionless Mu0 values if input
if (dimensionlessMu0Values) {
for (size_t i = 0; i < numPoints; i++) {
cValues[i] *= cTemperatures[i] / 273.15;
}
}
vector_fp c(2 + 2 * numPoints);
c[0] = static_cast<double>(numPoints);
c[1] = h298;
for (size_t i = 0; i < numPoints; i++) {
c[2+i*2] = cTemperatures[i];
c[2+i*2+1] = cValues[i];
}
return new Mu0Poly(fpValue(Mu0Node["Tmin"]), fpValue(Mu0Node["Tmax"]),
fpValue(Mu0Node["Pref"]), &c[0]);
}
static void installAdsorbateThermoFromXML(std::string speciesName,
SpeciesThermo& sp, int k,
const XML_Node& f) {
vector_fp freqs;
doublereal tmin, tmax, pref = OneAtm;
int nfreq = 0;
tmin = fpValue(f["Tmin"]);
tmax = fpValue(f["Tmax"]);
if (f.hasAttrib("P0")) {
pref = fpValue(f["P0"]);
}
if (f.hasAttrib("Pref")) {
pref = fpValue(f["Pref"]);
}
if (tmax == 0.0) tmax = 1.0e30;
if (f.hasChild("floatArray")) {
getFloatArray(f.child("floatArray"), freqs, false);
nfreq = freqs.size();
}
for (int n = 0; n < nfreq; n++) {
freqs[n] *= 3.0e10;
}
vector_fp coeffs(nfreq + 2);
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);
}
/*!
* This is called if a 'Adsorbate' node is found in the XML input.
*
* @param f XML Node that contains the parameterization
*/
static SpeciesThermoInterpType* newAdsorbateThermoFromXML(const XML_Node& f)
{
vector_fp freqs;
doublereal pref = OneAtm;
double tmin = fpValue(f["Tmin"]);
double tmax = fpValue(f["Tmax"]);
if (f.hasAttrib("P0")) {
pref = fpValue(f["P0"]);
}
if (f.hasAttrib("Pref")) {
pref = fpValue(f["Pref"]);
}
if (tmax == 0.0) {
tmax = 1.0e30;
}
if (f.hasChild("floatArray")) {
getFloatArray(f.child("floatArray"), freqs, false);
}
for (size_t n = 0; n < freqs.size(); n++) {
freqs[n] *= 3.0e10;
}
vector_fp coeffs(freqs.size() + 2);
coeffs[0] = static_cast<double>(freqs.size());
coeffs[1] = getFloat(f, "binding_energy", "toSI");
copy(freqs.begin(), freqs.end(), coeffs.begin() + 2);
return new Adsorbate(tmin, tmax, pref, &coeffs[0]);
}
/*
* This function will read a child node to the current XML node, with the
* name "floatArray". It will have a title attribute, and the body
* of the XML node will be filled out with a comma separated list of
* doublereals.
* Get an array of floats from the XML Node. The argument field
* is assumed to consist of an arbitrary number of comma
* separated floats, with an arbitrary amount of white space
* separating each field.
* If the node array has an units attribute field, then
* the units are used to convert the floats, iff convert is true.
*
* Example:
*
* Code snipet:
* @verbatum
const XML_Node &State_XMLNode;
vector_fp v;
bool convert = true;
unitsString = "";
nodeName="floatArray";
getFloatArray(State_XMLNode, v, convert, unitsString, nodeName);
@endverbatum
*
* reads the corresponding XML file:
*
* @verbatum
<state>
<floatArray units="m3"> 32.4, 1, 100. <\floatArray>
<\state>
@endverbatum
*
* Will produce the vector
*
* v[0] = 32.4
* v[1] = 1.0
* v[2] = 100.
*
*
* @param node XML parent node of the floatArray
* @param v Output vector of floats containing the floatArray information.
* @param convert Conversion to SI is carried out if this boolean is
* True. The default is true.
* @param typeString String name of the type attribute. This is an optional
* parameter. The default is to have an empty string.
* The only string that is recognized is actEnergy.
* Anything else has no effect. This affects what
* units converter is used.
* @param nodeName XML Name of the XML node to read.
* The default value for the node name is floatArray
*/
void getFunction(const Cantera::XML_Node& node, std::string& type, doublereal& xmin,
doublereal& xmax, Cantera::vector_fp& coeffs) {
const XML_Node& c = node.child("floatArray");
coeffs.clear();
getFloatArray(c,coeffs);
xmin = Cantera::Undef;
xmin = Cantera::Undef;
if (node["min"] != "") xmin = fpValue(node["min"]);
if (node["max"] != "") xmax = fpValue(node["max"]);
type = node["type"];
}
/**
* 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.
*/
static void installNasa9ThermoFromXML(std::string speciesName,
SpeciesThermo& sp, int k,
const std::vector<XML_Node*>& tp)
{
const XML_Node * fptr = tp[0];
int nRegTmp = tp.size();
int nRegions = 0;
vector_fp cPoly;
Nasa9Poly1 *np_ptr = 0;
std::vector<Nasa9Poly1 *> regionPtrs;
doublereal tmin, tmax, pref = OneAtm;
// Loop over all of the possible temperature regions
for (int i = 0; i < nRegTmp; i++) {
fptr = tp[i];
if (fptr) {
if (fptr->name() == "NASA9") {
if (fptr->hasChild("floatArray")) {
tmin = fpValue((*fptr)["Tmin"]);
tmax = fpValue((*fptr)["Tmax"]);
if ((*fptr).hasAttrib("P0")) {
pref = fpValue((*fptr)["P0"]);
}
if ((*fptr).hasAttrib("Pref")) {
pref = fpValue((*fptr)["Pref"]);
}
getFloatArray(fptr->child("floatArray"), cPoly, false);
if (cPoly.size() != 9) {
throw CanteraError("installNasa9ThermoFromXML",
"Expected 9 coeff polynomial");
}
np_ptr = new Nasa9Poly1(k, tmin, tmax, pref,
DATA_PTR(cPoly));
regionPtrs.push_back(np_ptr);
nRegions++;
}
}
}
}
if (nRegions == 0) {
throw UnknownSpeciesThermoModel("installThermoForSpecies",
speciesName, " " );
} else if (nRegions == 1) {
sp.install_STIT(np_ptr);
} else {
Nasa9PolyMultiTempRegion* npMulti_ptr = new Nasa9PolyMultiTempRegion(regionPtrs);
sp.install_STIT(npMulti_ptr);
}
}
/**
* Install a Shomate polynomial thermodynamic property
* parameterization for species 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;
const XML_Node& f0 = *f0ptr;
bool dualRange = false;
if (f1ptr) {dualRange = true;}
tmin0 = fpValue(f0["Tmin"]);
tmax0 = fpValue(f0["Tmax"]);
tmin1 = tmax0;
tmax1 = tmin1 + 0.0001;
if (dualRange) {
tmin1 = fpValue((*f1ptr)["Tmin"]);
tmax1 = fpValue((*f1ptr)["Tmax"]);
}
vector_fp c0, c1;
if (fabs(tmax0 - tmin1) < 0.01) {
tmin = tmin0;
tmid = tmax0;
tmax = tmax1;
getFloatArray(f0.child("floatArray"), c0, false);
if (dualRange)
getFloatArray(f1ptr->child("floatArray"), c1, false);
else {
c1.resize(7,0.0);
copy(c0.begin(), c0.begin()+7, c1.begin());
}
}
else if (fabs(tmax1 - tmin0) < 0.01) {
tmin = tmin1;
tmid = tmax1;
tmax = tmax0;
getFloatArray(f1ptr->child("floatArray"), c0, false);
getFloatArray(f0.child("floatArray"), c1, false);
}
else {
throw CanteraError("installShomateThermoFromXML",
"non-continuous temperature ranges.");
}
array_fp c(15);
c[0] = tmid;
doublereal p0 = OneAtm;
copy(c0.begin(), c0.begin()+7, c.begin() + 1);
copy(c1.begin(), c1.begin()+7, c.begin() + 8);
sp.install(speciesName, k, SHOMATE, &c[0], tmin, tmax, p0);
}
void installElements(Phase& th, const XML_Node& phaseNode)
{
// get the declared element names
if (!phaseNode.hasChild("elementArray")) {
throw CanteraError("installElements",
"phase XML node doesn't have \"elementArray\" XML Node");
}
XML_Node& elements = phaseNode.child("elementArray");
vector<string> enames;
getStringArray(elements, enames);
// // element database defaults to elements.xml
string element_database = "elements.xml";
if (elements.hasAttrib("datasrc")) {
element_database = elements["datasrc"];
}
XML_Node* doc = get_XML_File(element_database);
XML_Node* dbe = &doc->child("elementData");
XML_Node& root = phaseNode.root();
XML_Node* local_db = 0;
if (root.hasChild("elementData")) {
local_db = &root.child("elementData");
}
for (size_t i = 0; i < enames.size(); i++) {
// Find the element data
XML_Node* e = 0;
if (local_db) {
e = local_db->findByAttr("name",enames[i]);
}
if (!e) {
e = dbe->findByAttr("name",enames[i]);
}
if (!e) {
throw CanteraError("addElementsFromXML","no data for element "
+enames[i]);
}
// Add the element
doublereal weight = 0.0;
if (e->hasAttrib("atomicWt")) {
weight = fpValue(e->attrib("atomicWt"));
}
int anum = 0;
if (e->hasAttrib("atomicNumber")) {
anum = intValue(e->attrib("atomicNumber"));
}
string symbol = e->attrib("name");
doublereal entropy298 = ENTROPY298_UNKNOWN;
if (e->hasChild("entropy298")) {
XML_Node& e298Node = e->child("entropy298");
if (e298Node.hasAttrib("value")) {
entropy298 = fpValueCheck(e298Node["value"]);
}
}
th.addElement(symbol, weight, anum, entropy298);
}
}
/**
* Install a constant-cp thermodynamic property
* parameterization for species k.
*/
static void installSimpleThermoFromXML(std::string speciesName,
SpeciesThermo& sp, int k,
const XML_Node& f) {
doublereal tmin, tmax;
tmin = fpValue(f["Tmin"]);
tmax = fpValue(f["Tmax"]);
if (tmax == 0.0) tmax = 1.0e30;
vector_fp c(4);
c[0] = getFloat(f, "t0", "toSI");
c[1] = getFloat(f, "h0", "toSI");
c[2] = getFloat(f, "s0", "toSI");
c[3] = getFloat(f, "cp0", "toSI");
doublereal p0 = OneAtm;
sp.install(speciesName, k, SIMPLE, &c[0], tmin, tmax, p0);
}
void Phase::addElement(const XML_Node& e)
{
warn_deprecated("Phase::addElement(XML_Node&)",
"To be removed after Cantera 2.2.");
doublereal weight = 0.0;
if (e.hasAttrib("atomicWt")) {
weight = fpValue(stripws(e["atomicWt"]));
}
int anum = 0;
if (e.hasAttrib("atomicNumber")) {
anum = atoi(stripws(e["atomicNumber"]).c_str());
}
string symbol = e["name"];
doublereal entropy298 = ENTROPY298_UNKNOWN;
if (e.hasChild("entropy298")) {
XML_Node& e298Node = e.child("entropy298");
if (e298Node.hasAttrib("value")) {
entropy298 = fpValueCheck(stripws(e298Node["value"]));
}
}
if (weight != 0.0) {
addElement(symbol, weight, anum, entropy298);
} else {
addElement(symbol);
}
}
/*!
* This is called if a 'const_cp' XML node is found
*
* @param f 'const_cp' XML node
*/
static SpeciesThermoInterpType* newConstCpThermoFromXML(XML_Node& f)
{
double tmin = fpValue(f["Tmin"]);
double tmax = fpValue(f["Tmax"]);
if (tmax == 0.0) {
tmax = 1.0e30;
}
vector_fp c(4);
c[0] = getFloat(f, "t0", "toSI");
c[1] = getFloat(f, "h0", "toSI");
c[2] = getFloat(f, "s0", "toSI");
c[3] = getFloat(f, "cp0", "toSI");
doublereal p0 = OneAtm;
return newSpeciesThermoInterpType(CONSTANT_CP, tmin, tmax, p0, &c[0]);
}
/*********************************************************************
* Utility Functions
*********************************************************************/
void MaskellSolidSolnPhase::initThermoXML(XML_Node& phaseNode, const std::string& id_)
{
if (id_.size() > 0 && phaseNode.id() != id_) {
throw CanteraError("MaskellSolidSolnPhase::initThermoXML",
"phasenode and Id are incompatible");
}
/*
* Check on the thermo field. Must have:
* <thermo model="MaskellSolidSolution" />
*/
if (phaseNode.hasChild("thermo")) {
XML_Node& thNode = phaseNode.child("thermo");
std::string mString = thNode.attrib("model");
if (lowercase(mString) != "maskellsolidsolnphase") {
throw CanteraError("MaskellSolidSolnPhase::initThermoXML",
"Unknown thermo model: " + mString);
}
/*
* Parse the enthalpy of mixing constant
*/
if (thNode.hasChild("h_mix")) {
set_h_mix(fpValue(thNode.child("h_mix").value()));
} else {
throw CanteraError("MaskellSolidSolnPhase::initThermoXML",
"Mixing enthalpy parameter not specified.");
}
if (thNode.hasChild("product_species")) {
std::string product_species_name = thNode.child("product_species").value();
product_species_index = speciesIndex(product_species_name);
if (product_species_index == static_cast<int>(npos)) {
throw CanteraError("MaskellSolidSolnPhase::initThermoXML",
"Species " + product_species_name + " not found.");
}
if (product_species_index == 0) {
reactant_species_index = 1;
} else {
reactant_species_index = 0;
}
}
} else {
throw CanteraError("MaskellSolidSolnPhase::initThermoXML",
"Unspecified thermo model");
}
// Confirm that the phase only contains 2 species
if (m_kk != 2) {
throw CanteraError("MaskellSolidSolnPhase::initThermoXML",
"MaskellSolidSolution model requires exactly 2 species.");
}
/*
* Call the base initThermo, which handles setting the initial
* state.
*/
VPStandardStateTP::initThermoXML(phaseNode, id_);
}
doublereal getFloatCurrent(const XML_Node& node, const std::string& type)
{
doublereal fctr = 1.0;
doublereal x = node.fp_value();
const string& units = node["units"];
const string& vmin = node["min"];
const string& vmax = node["max"];
if (vmin != "" && x < fpValue(vmin) - Tiny) {
writelog("\nWarning: value "+node.value()+" is below lower limit of "
+vmin+".\n");
}
if (node["max"] != "" && x > fpValue(vmax) + Tiny) {
writelog("\nWarning: value "+node.value()+" is above upper limit of "
+vmax+".\n");
}
// Note, most types of converters default to toSI() type atm.
// This may change and become more specific in the future.
if (type == "actEnergy" && units != "") {
fctr = actEnergyToSI(units);
} else if (type == "toSI" && units != "") {
fctr = toSI(units);
} else if (type == "temperature" && units != "") {
fctr = toSI(units);
} else if (type == "density" && units != "") {
fctr = toSI(units);
} else if (type == "pressure" && units != "") {
fctr = toSI(units);
} else if (type != "" && units != "") {
fctr = toSI(units);
#ifdef DEBUG_MODE
writelog("\nWarning: conversion toSI() was done on node value " + node.name() +
"but wasn't explicitly requested. Type was \"" + type + "\"\n");
#endif
}
// Note, below currently produces a lot of output due to transport blocks.
// This needs to be addressed.
#ifdef DEBUG_MODE_MORE
else if (type == "" && units != "") {
writelog("\nWarning: XML node " + node.name() +
"has a units attribute, \"" + units + "\","
"but no conversion was done because the getFloat() command didn't have a type\n");
}
#endif
return fctr*x;
}
/**
* Create a stat mech based property solver for a species
* @deprecated
*/
static StatMech* newStatMechThermoFromXML(const std::string& speciesName, XML_Node& f)
{
doublereal tmin = fpValue(f["Tmin"]);
doublereal tmax = fpValue(f["Tmax"]);
doublereal pref = OneAtm;
if (f.hasAttrib("P0")) {
pref = fpValue(f["P0"]);
}
if (f.hasAttrib("Pref")) {
pref = fpValue(f["Pref"]);
}
// set properties
tmin = 0.1;
vector_fp coeffs(1);
coeffs[0] = 0.0;
return new StatMech(0, tmin, tmax, pref, &coeffs[0], speciesName);
}
/**
* Install a NASA96 polynomial thermodynamic property
* parameterization for species k into a SpeciesThermo instance.
*/
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;
const XML_Node& f0 = *f0ptr;
bool dualRange = false;
if (f1ptr) {dualRange = true;}
tmin0 = fpValue(f0["Tmin"]);
tmax0 = fpValue(f0["Tmax"]);
tmin1 = tmax0;
tmax1 = tmin1 + 0.0001;
if (dualRange) {
tmin1 = fpValue((*f1ptr)["Tmin"]);
tmax1 = fpValue((*f1ptr)["Tmax"]);
}
doublereal p0 = OneAtm;
if (f0.hasAttrib("P0")) {
p0 = fpValue(f0["P0"]);
}
if (f0.hasAttrib("Pref")) {
p0 = fpValue(f0["Pref"]);
}
vector_fp c0, c1;
if (fabs(tmax0 - tmin1) < 0.01) {
tmin = tmin0;
tmid = tmax0;
tmax = tmax1;
getFloatArray(f0.child("floatArray"), c0, false);
if (dualRange)
getFloatArray(f1ptr->child("floatArray"), c1, false);
else {
c1.resize(7,0.0);
copy(c0.begin(), c0.end(), c1.begin());
}
}
else if (fabs(tmax1 - tmin0) < 0.01) {
tmin = tmin1;
tmid = tmax1;
tmax = tmax0;
getFloatArray(f1ptr->child("floatArray"), c0, false);
getFloatArray(f0.child("floatArray"), c1, false);
}
else {
throw CanteraError("installNasaThermo",
"non-continuous temperature ranges.");
}
array_fp c(15);
c[0] = tmid;
c[1] = c0[5];
c[2] = c0[6];
copy(c0.begin(), c0.begin()+5, c.begin() + 3);
c[8] = c1[5];
c[9] = c1[6];
copy(c1.begin(), c1.begin()+5, c.begin() + 10);
sp.install(speciesName, k, NASA, &c[0], tmin, tmax, p0);
}
/*!
* This is called if a 'NASA' node is found in the XML input.
*
* @param speciesName name of the species
* @param nodes vector of 1 or 2 'NASA' XML_Nodes, each defining the
* coefficients for a temperature range
*/
static SpeciesThermoInterpType* newNasaThermoFromXML(
const std::string& speciesName, vector<XML_Node*> nodes)
{
const XML_Node& f0 = *nodes[0];
bool dualRange = (nodes.size() > 1);
double tmin0 = fpValue(f0["Tmin"]);
double tmax0 = fpValue(f0["Tmax"]);
doublereal p0 = OneAtm;
if (f0.hasAttrib("P0")) {
p0 = fpValue(f0["P0"]);
}
if (f0.hasAttrib("Pref")) {
p0 = fpValue(f0["Pref"]);
}
p0 = OneAtm;
double tmin1 = tmax0;
double tmax1 = tmin1 + 0.0001;
if (dualRange) {
tmin1 = fpValue(nodes[1]->attrib("Tmin"));
tmax1 = fpValue(nodes[1]->attrib("Tmax"));
}
vector_fp c0, c1;
doublereal tmin, tmid, tmax;
if (fabs(tmax0 - tmin1) < 0.01) {
// f0 has the lower T data, and f1 the higher T data
tmin = tmin0;
tmid = tmax0;
tmax = tmax1;
getFloatArray(f0.child("floatArray"), c0, false);
if (dualRange) {
getFloatArray(nodes[1]->child("floatArray"), c1, false);
} else {
// if there is no higher range data, then copy c0 to c1.
c1.resize(7,0.0);
copy(c0.begin(), c0.end(), c1.begin());
}
} else if (fabs(tmax1 - tmin0) < 0.01) {
// f1 has the lower T data, and f0 the higher T data
tmin = tmin1;
tmid = tmax1;
tmax = tmax0;
getFloatArray(nodes[1]->child("floatArray"), c0, false);
getFloatArray(f0.child("floatArray"), c1, false);
} else {
throw CanteraError("installNasaThermo",
"non-continuous temperature ranges.");
}
vector_fp c(15);
c[0] = tmid;
copy(c1.begin(), c1.begin()+7, c.begin() + 1); // high-T coefficients
copy(c0.begin(), c0.begin()+7, c.begin() + 8); // low-T coefficients
return newSpeciesThermoInterpType(NASA, tmin, tmax, p0, &c[0]);
}
/*!
* This is called if a 'NASA9' Node is found in the XML input.
*
* @param speciesName name of the species
* @param tp Vector of XML Nodes that make up the parameterization
*/
static SpeciesThermoInterpType* newNasa9ThermoFromXML(
const std::string& speciesName, const std::vector<XML_Node*>& tp)
{
int nRegions = 0;
vector_fp cPoly;
std::vector<Nasa9Poly1*> regionPtrs;
doublereal pref = OneAtm;
// Loop over all of the possible temperature regions
for (size_t i = 0; i < tp.size(); i++) {
const XML_Node& fptr = *tp[i];
if (fptr.name() == "NASA9" && fptr.hasChild("floatArray")) {
double tmin = fpValue(fptr["Tmin"]);
double tmax = fpValue(fptr["Tmax"]);
if (fptr.hasAttrib("P0")) {
pref = fpValue(fptr["P0"]);
}
if (fptr.hasAttrib("Pref")) {
pref = fpValue(fptr["Pref"]);
}
getFloatArray(fptr.child("floatArray"), cPoly, false);
if (cPoly.size() != 9) {
throw CanteraError("installNasa9ThermoFromXML",
"Expected 9 coeff polynomial");
}
regionPtrs.push_back(new Nasa9Poly1(tmin, tmax, pref, &cPoly[0]));
nRegions++;
}
}
if (nRegions == 0) {
throw UnknownSpeciesThermoModel("installThermoForSpecies",
speciesName, " ");
} else if (nRegions == 1) {
return regionPtrs[0];
} else {
return new Nasa9PolyMultiTempRegion(regionPtrs);
}
}
doublereal fpValueCheck(const std::string& val)
{
std::string str = ba::trim_copy(val);
if (str.empty()) {
throw CanteraError("fpValueCheck", "string has zero length");
}
int numDot = 0;
int numExp = 0;
char ch;
int istart = 0;
ch = str[0];
if (ch == '+' || ch == '-') {
istart = 1;
}
for (size_t i = istart; i < str.size(); i++) {
ch = str[i];
if (isdigit(ch)) {
} else if (ch == '.') {
numDot++;
if (numDot > 1) {
throw CanteraError("fpValueCheck",
"string has more than one .");
}
if (numExp > 0) {
throw CanteraError("fpValueCheck",
"string has decimal point in exponent");
}
} else if (ch == 'e' || ch == 'E' || ch == 'd' || ch == 'D') {
numExp++;
str[i] = 'E';
if (numExp > 1) {
throw CanteraError("fpValueCheck",
"string has more than one exp char");
}
ch = str[i+1];
if (ch == '+' || ch == '-') {
i++;
}
} else {
throw CanteraError("fpValueCheck",
"Trouble processing string, " + str);
}
}
return fpValue(str);
}
void MaskellSolidSolnPhase::initThermoXML(XML_Node& phaseNode, const std::string& id_)
{
if (id_.size() > 0 && phaseNode.id() != id_) {
throw CanteraError("MaskellSolidSolnPhase::initThermoXML",
"phasenode and Id are incompatible");
}
// Check on the thermo field. Must have:
// <thermo model="MaskellSolidSolution" />
if (phaseNode.hasChild("thermo")) {
XML_Node& thNode = phaseNode.child("thermo");
if (!ba::iequals(thNode["model"], "maskellsolidsolnphase")) {
throw CanteraError("MaskellSolidSolnPhase::initThermoXML",
"Unknown thermo model: " + thNode["model"]);
}
// Parse the enthalpy of mixing constant
if (thNode.hasChild("h_mix")) {
set_h_mix(fpValue(thNode.child("h_mix").value()));
} else {
throw CanteraError("MaskellSolidSolnPhase::initThermoXML",
"Mixing enthalpy parameter not specified.");
}
if (thNode.hasChild("product_species")) {
setProductSpecies(thNode.child("product_species").value());
} else {
setProductSpecies(speciesName(0)); // default
}
} else {
throw CanteraError("MaskellSolidSolnPhase::initThermoXML",
"Unspecified thermo model");
}
// Confirm that the phase only contains 2 species
if (m_kk != 2) {
throw CanteraError("MaskellSolidSolnPhase::initThermoXML",
"MaskellSolidSolution model requires exactly 2 species.");
}
// Call the base initThermo, which handles setting the initial state.
VPStandardStateTP::initThermoXML(phaseNode, id_);
}
void installMu0ThermoFromXML(const std::string& speciesName, SpeciesThermo<ValAndDerivType>& sp, size_t k,
const XML_Node* Mu0Node_ptr)
{
doublereal tmin, tmax;
bool dimensionlessMu0Values = false;
const XML_Node& Mu0Node = *Mu0Node_ptr;
tmin = fpValue(Mu0Node["Tmin"]);
tmax = fpValue(Mu0Node["Tmax"]);
doublereal pref = fpValue(Mu0Node["Pref"]);
doublereal h298 = 0.0;
if (Mu0Node.hasChild("H298")) {
h298 = getFloat(Mu0Node, "H298", "actEnergy");
}
size_t numPoints = 1;
if (Mu0Node.hasChild("numPoints")) {
numPoints = getInteger(Mu0Node, "numPoints");
}
vector_fp cValues(numPoints);
const XML_Node* valNode_ptr = getByTitle(const_cast<XML_Node&>(Mu0Node), "Mu0Values");
if (!valNode_ptr) {
throw CanteraError("installMu0ThermoFromXML", "missing required while processing " + speciesName);
}
getFloatArray(*valNode_ptr, cValues, true, "actEnergy");
/*
* Check to see whether the Mu0's were input in a dimensionless
* form. If they were, then the assumed temperature needs to be
* adjusted from the assumed T = 273.15
*/
string uuu = (*valNode_ptr)["units"];
if (uuu == "Dimensionless") {
dimensionlessMu0Values = true;
}
size_t ns = cValues.size();
if (ns != numPoints) {
throw CanteraError("installMu0ThermoFromXML", "numPoints inconsistent while processing " + speciesName);
}
vector_fp cTemperatures(numPoints);
const XML_Node* tempNode_ptr = getByTitle(const_cast<XML_Node&>(Mu0Node), "Mu0Temperatures");
if (!tempNode_ptr) {
throw CanteraError("installMu0ThermoFromXML", "missing required while processing + " + speciesName);
}
getFloatArray(*tempNode_ptr, cTemperatures, false);
ns = cTemperatures.size();
if (ns != numPoints) {
throw CanteraError("installMu0ThermoFromXML", "numPoints inconsistent while processing " + speciesName);
}
/*
* Fix up dimensionless Mu0 values if input
*/
if (dimensionlessMu0Values) {
for (size_t i = 0; i < numPoints; i++) {
cValues[i] *= cTemperatures[i] / 273.15;
}
}
vector_fp c(2 + 2 * numPoints);
c[0] = static_cast<double>(numPoints);
c[1] = h298;
for (size_t i = 0; i < numPoints; i++) {
c[2 + i * 2] = cTemperatures[i];
c[2 + i * 2 + 1] = cValues[i];
}
sp.install(speciesName, k, MU0_INTERP, &c[0], tmin, tmax, pref);
}
/**
* 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.
*/
static void installNasaThermoFromXML(std::string speciesName,
SpeciesThermo& sp, int k,
const XML_Node* f0ptr, const XML_Node* f1ptr) {
doublereal tmin0, tmax0, tmin1, tmax1, tmin, tmid, tmax;
const XML_Node& f0 = *f0ptr;
// default to a single temperature range
bool dualRange = false;
// but if f1ptr is suppled, then it is a two-range
// parameterization
if (f1ptr) {dualRange = true;}
tmin0 = fpValue(f0["Tmin"]);
tmax0 = fpValue(f0["Tmax"]);
doublereal p0 = OneAtm;
if (f0.hasAttrib("P0")) {
p0 = fpValue(f0["P0"]);
}
if (f0.hasAttrib("Pref")) {
p0 = fpValue(f0["Pref"]);
}
p0 = OneAtm;
tmin1 = tmax0;
tmax1 = tmin1 + 0.0001;
if (dualRange) {
tmin1 = fpValue((*f1ptr)["Tmin"]);
tmax1 = fpValue((*f1ptr)["Tmax"]);
}
vector_fp c0, c1;
if (fabs(tmax0 - tmin1) < 0.01) {
// f0 has the lower T data, and f1 the higher T data
tmin = tmin0;
tmid = tmax0;
tmax = tmax1;
getFloatArray(f0.child("floatArray"), c0, false);
if (dualRange)
getFloatArray(f1ptr->child("floatArray"), c1, false);
else {
// if there is no higher range data, then copy c0 to c1.
c1.resize(7,0.0);
copy(c0.begin(), c0.end(), c1.begin());
}
}
else if (fabs(tmax1 - tmin0) < 0.01) {
// f1 has the lower T data, and f0 the higher T data
tmin = tmin1;
tmid = tmax1;
tmax = tmax0;
getFloatArray(f1ptr->child("floatArray"), c0, false);
getFloatArray(f0.child("floatArray"), c1, false);
}
else {
throw CanteraError("installNasaThermo",
"non-continuous temperature ranges.");
}
// The NasaThermo species property manager expects the
// coefficients in a different order, so rearrange them.
array_fp c(15);
c[0] = tmid;
c[1] = c0[5];
c[2] = c0[6];
copy(c0.begin(), c0.begin()+5, c.begin() + 3);
c[8] = c1[5];
c[9] = c1[6];
copy(c1.begin(), c1.begin()+5, c.begin() + 10);
sp.install(speciesName, k, NASA, &c[0], tmin, tmax, p0);
}
void Phase::addElement(const XML_Node& e)
{
doublereal weight = fpValue(e["atomicWt"]);
string symbol = e["name"];
addElement(symbol, weight);
}
/*!
* This is called if a 'Shomate' node is found in the XML input.
*
* @param nodes vector of 1 or 2 'Shomate' XML_Nodes, each defining the
* coefficients for a temperature range
*/
static SpeciesThermoInterpType* newShomateThermoFromXML(
vector<XML_Node*>& nodes)
{
bool dualRange = false;
if (nodes.size() == 2) {
dualRange = true;
}
double tmin0 = fpValue(nodes[0]->attrib("Tmin"));
double tmax0 = fpValue(nodes[0]->attrib("Tmax"));
doublereal p0 = OneAtm;
if (nodes[0]->hasAttrib("P0")) {
p0 = fpValue(nodes[0]->attrib("P0"));
}
if (nodes[0]->hasAttrib("Pref")) {
p0 = fpValue(nodes[0]->attrib("Pref"));
}
p0 = OneAtm;
double tmin1 = tmax0;
double tmax1 = tmin1 + 0.0001;
if (dualRange) {
tmin1 = fpValue(nodes[1]->attrib("Tmin"));
tmax1 = fpValue(nodes[1]->attrib("Tmax"));
}
vector_fp c0, c1;
doublereal tmin, tmid, tmax;
if (fabs(tmax0 - tmin1) < 0.01) {
tmin = tmin0;
tmid = tmax0;
tmax = tmax1;
getFloatArray(nodes[0]->child("floatArray"), c0, false);
if (dualRange) {
getFloatArray(nodes[1]->child("floatArray"), c1, false);
} else {
if(c0.size() != 7)
{
throw CanteraError("installShomateThermoFromXML",
"Shomate thermo requires 7 coefficients in float array.");
}
c1.resize(7,0.0);
copy(c0.begin(), c0.begin()+7, c1.begin());
}
} else if (fabs(tmax1 - tmin0) < 0.01) {
tmin = tmin1;
tmid = tmax1;
tmax = tmax0;
getFloatArray(nodes[1]->child("floatArray"), c0, false);
getFloatArray(nodes[0]->child("floatArray"), c1, false);
} else {
throw CanteraError("installShomateThermoFromXML",
"non-continuous temperature ranges.");
}
if(c0.size() != 7 || c1.size() != 7)
{
throw CanteraError("installShomateThermoFromXML",
"Shomate thermo requires 7 coefficients in float array.");
}
vector_fp c(15);
c[0] = tmid;
copy(c0.begin(), c0.begin()+7, c.begin() + 1);
copy(c1.begin(), c1.begin()+7, c.begin() + 8);
return newSpeciesThermoInterpType(SHOMATE, tmin, tmax, p0, &c[0]);
}
