/**
* 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 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);
}
void SpeciesThermoFactory::installThermoForSpecies
(size_t k, const XML_Node& speciesNode, ThermoPhase* th_ptr,
SpeciesThermo& spthermo, const XML_Node* phaseNode_ptr) const
{
SpeciesThermoInterpType* stit = newSpeciesThermoInterpType(speciesNode);
stit->validate(speciesNode["name"]);
stit->setIndex(k);
spthermo.install_STIT(stit);
}
void SpeciesThermoFactory::installThermoForSpecies
(size_t k, const XML_Node& speciesNode, ThermoPhase* th_ptr,
SpeciesThermo& spthermo, const XML_Node* phaseNode_ptr) const
{
shared_ptr<SpeciesThermoInterpType> stit(
newSpeciesThermoInterpType(speciesNode.child("thermo")));
stit->validate(speciesNode["name"]);
spthermo.install_STIT(k, stit);
}
/**
* 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);
}
/**
* 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 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);
}
static void installMinEQ3asShomateThermoFromXML(std::string speciesName,
ThermoPhase *th_ptr,
SpeciesThermo& sp, int k,
const XML_Node* MinEQ3node) {
array_fp coef(15), c0(7, 0.0);
std::string astring = (*MinEQ3node)["Tmin"];
doublereal tmin0 = strSItoDbl(astring);
astring = (*MinEQ3node)["Tmax"];
doublereal tmax0 = strSItoDbl(astring);
astring = (*MinEQ3node)["Pref"];
doublereal p0 = strSItoDbl(astring);
doublereal deltaG_formation_pr_tr =
getFloatDefaultUnits(*MinEQ3node, "DG0_f_Pr_Tr", "cal/gmol", "actEnergy");
doublereal deltaH_formation_pr_tr =
getFloatDefaultUnits(*MinEQ3node, "DH0_f_Pr_Tr", "cal/gmol", "actEnergy");
doublereal Entrop_pr_tr = getFloatDefaultUnits(*MinEQ3node, "S0_Pr_Tr", "cal/gmol/K");
doublereal a = getFloatDefaultUnits(*MinEQ3node, "a", "cal/gmol/K");
doublereal b = getFloatDefaultUnits(*MinEQ3node, "b", "cal/gmol/K2");
doublereal c = getFloatDefaultUnits(*MinEQ3node, "c", "cal-K/gmol");
doublereal dg = deltaG_formation_pr_tr * 4.184 * 1.0E3;
doublereal fac = convertDGFormation(k, th_ptr);
doublereal Mu0_tr_pr = fac + dg;
doublereal e = Entrop_pr_tr * 1.0E3 * 4.184;
doublereal Hcalc = Mu0_tr_pr + 298.15 * e;
doublereal DHjmol = deltaH_formation_pr_tr * 1.0E3 * 4.184;
// If the discrepency is greater than 100 cal gmol-1, print
// an error and exit.
if (fabs(Hcalc -DHjmol) > 10.* 1.0E6 * 4.184) {
throw CanteraError("installMinEQ3asShomateThermoFromXML()",
"DHjmol is not consistent with G and S" +
fp2str(Hcalc) + " vs " + fp2str(DHjmol));
}
/*
* Now calculate the shomate polynomials
*
* Cp first
*
* Shomate: (Joules / gmol / K)
* Cp = As + Bs * t + Cs * t*t + Ds * t*t*t + Es / (t*t)
* where
* t = temperature(Kelvin) / 1000
*/
double As = a * 4.184;
double Bs = b * 4.184 * 1000.;
double Cs = 0.0;
double Ds = 0.0;
double Es = c * 4.184 / (1.0E6);
double t = 298.15 / 1000.;
double H298smFs = As * t + Bs * t * t / 2.0 - Es / t;
double HcalcS = Hcalc / 1.0E6;
double Fs = HcalcS - H298smFs;
double S298smGs = As * log(t) + Bs * t - Es/(2.0*t*t);
double ScalcS = e / 1.0E3;
double Gs = ScalcS - S298smGs;
c0[0] = As;
c0[1] = Bs;
c0[2] = Cs;
c0[3] = Ds;
c0[4] = Es;
c0[5] = Fs;
c0[6] = Gs;
coef[0] = tmax0 - 0.001;
copy(c0.begin(), c0.begin()+7, coef.begin() + 1);
copy(c0.begin(), c0.begin()+7, coef.begin() + 8);
sp.install(speciesName, k, SHOMATE, &coef[0], tmin0, tmax0, p0);
}
/**
* 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);
}
