void Transport::setThermo(thermo_t& thermo)
{
if (!ready()) {
m_thermo = &thermo;
m_nsp = m_thermo->nSpecies();
} else {
size_t newNum = thermo.nSpecies();
size_t oldNum = m_thermo->nSpecies();
if (newNum != oldNum) {
throw CanteraError("Transport::setThermo",
"base object cannot be changed after "
"the transport manager has been constructed because num species isn't the same.");
}
for (size_t i = 0; i < newNum; i++) {
std::string newS0 = thermo.speciesName(i);
std::string oldS0 = m_thermo->speciesName(i);
if (newNum != oldNum) {
throw CanteraError("Transport::setThermo",
"base object cannot be changed after "
"the transport manager has been constructed because species names are not the same");
}
}
m_thermo = &thermo;
}
}
/*
* Add a phase to the kinetics manager object. This must
* be done before the function init() is called or
* before any reactions are input.
* The following fields are updated:
* m_start -> vector of integers, containing the
* starting position of the species for
* each phase in the kinetics mechanism.
* m_surfphase -> index of the surface phase.
* m_thermo -> vector of pointers to ThermoPhase phases
* that participate in the kinetics
* mechanism.
* m_phaseindex -> map containing the string id of each
* ThermoPhase phase as a key and the
* index of the phase within the kinetics
* manager object as the value.
*/
void Kinetics::addPhase(thermo_t& thermo) {
// if not the first thermo object, set the start position
// to that of the last object added + the number of its species
if (m_thermo.size() > 0) {
m_start.push_back(m_start.back()
+ m_thermo.back()->nSpecies());
}
// otherwise start at 0
else {
m_start.push_back(0);
}
// the phase with lowest dimensionality is assumed to be the
// phase/interface at which reactions take place
if (thermo.nDim() <= m_mindim) {
m_mindim = thermo.nDim();
m_rxnphase = nPhases();
}
// there should only be one surface phase
int ptype = -100;
if (type() == cEdgeKinetics) ptype = cEdge;
else if (type() == cInterfaceKinetics) ptype = cSurf;
if (thermo.eosType() == ptype) {
// if (m_surfphase >= 0) {
// throw CanteraError("Kinetics::addPhase",
// "cannot add more than one surface phase");
// }
m_surfphase = nPhases();
m_rxnphase = nPhases();
}
m_thermo.push_back(&thermo);
m_phaseindex[m_thermo.back()->id()] = nPhases();
}
void Kinetics::addPhase(thermo_t& thermo)
{
// the phase with lowest dimensionality is assumed to be the
// phase/interface at which reactions take place
if (thermo.nDim() <= m_mindim) {
m_mindim = thermo.nDim();
m_rxnphase = nPhases();
}
// there should only be one surface phase
int ptype = -100;
if (type() == cEdgeKinetics) {
ptype = cEdge;
} else if (type() == cInterfaceKinetics) {
ptype = cSurf;
}
if (thermo.eosType() == ptype) {
m_surfphase = nPhases();
m_rxnphase = nPhases();
}
m_thermo.push_back(&thermo);
m_phaseindex[m_thermo.back()->id()] = nPhases();
resizeSpecies();
}
/*
* Set a single-phase chemical solution to chemical equilibrium.
* This is a convenience function that uses one or the other of
* the two chemical equilibrium solvers.
*
* @param s The object to set to an equilibrium state
*
* @param XY An integer specifying the two properties to be held
* constant.
*
* @param estimateEquil integer indicating whether the solver
* should estimate its own initial condition.
* If 0, the initial mole fraction vector
* in the %ThermoPhase object is used as the
* initial condition.
* If 1, the initial mole fraction vector
* is used if the element abundances are
* satisfied.
* if -1, the initial mole fraction vector
* is thrown out, and an estimate is
* formulated.
*
* @param printLvl Determines the amount of printing that
* gets sent to stdout from the vcs package
* (Note, you may have to compile with debug
* flags to get some printing).
*
* @param solver The equilibrium solver to use. If solver = 0,
* the ChemEquil solver will be used, and if
* solver = 1, the vcs_MultiPhaseEquil solver will
* be used (slower than ChemEquil,
* but more stable). If solver < 0 (default, then
* ChemEquil will be tried first, and if it fails
* vcs_MultiPhaseEquil will be tried.
*
* @param maxsteps The maximum number of steps to take to find
* the solution.
*
* @param maxiter For the MultiPhaseEquil solver only, this is
* the maximum number of outer temperature or
* pressure iterations to take when T and/or P is
* not held fixed.
*
* @param loglevel Controls amount of diagnostic output. loglevel
* = 0 suppresses diagnostics, and increasingly-verbose
* messages are written as loglevel increases. The
* messages are written to a file in HTML format for viewing
* in a web browser. @see HTML_logs
*/
int vcs_equilibrate(thermo_t& s, const char* XY,
int estimateEquil, int printLvl,
int solver,
doublereal rtol, int maxsteps, int maxiter,
int loglevel)
{
MultiPhase* m = 0;
int retn = 1;
int retnSub = 0;
beginLogGroup("equilibrate", loglevel);
// retry:
addLogEntry("Single-phase equilibrate function");
{
beginLogGroup("arguments");
addLogEntry("phase",s.id());
addLogEntry("XY",XY);
addLogEntry("solver",solver);
addLogEntry("rtol",rtol);
addLogEntry("maxsteps",maxsteps);
addLogEntry("maxiter",maxiter);
addLogEntry("loglevel",loglevel);
endLogGroup("arguments");
}
if (solver == 2) {
m = new MultiPhase;
try {
/*
* Set the kmoles of the phase to 1.0, arbitrarily.
* It actually doesn't matter.
*/
m->addPhase(&s, 1.0);
m->init();
retn = vcs_equilibrate(*m, XY, estimateEquil, printLvl, solver,
rtol, maxsteps, maxiter, loglevel);
if (retn == 1) {
addLogEntry("MultiPhaseEquil solver succeeded.");
} else {
addLogEntry("MultiPhaseEquil solver returned an error code: ", retn);
}
delete m;
} catch (CanteraError& err) {
err.save();
addLogEntry("MultiPhaseEquil solver failed.");
delete m;
throw err;
}
} else if (solver == 1) {
m = new MultiPhase;
try {
m->addPhase(&s, 1.0);
m->init();
(void) equilibrate(*m, XY, rtol, maxsteps, maxiter, loglevel-1);
if (loglevel > 0) {
addLogEntry("MultiPhaseEquil solver succeeded.");
}
delete m;
retn = 1;
} catch (CanteraError& err) {
err.save();
if (loglevel > 0) {
addLogEntry("MultiPhaseEquil solver failed.");
}
delete m;
throw err;
}
} else if (solver == 0) {
ChemEquil* e = new ChemEquil;
try {
e->options.maxIterations = maxsteps;
e->options.relTolerance = rtol;
bool useThermoPhaseElementPotentials = false;
if (estimateEquil == 0) {
useThermoPhaseElementPotentials = true;
}
retnSub = e->equilibrate(s, XY,
useThermoPhaseElementPotentials, loglevel-1);
if (retnSub < 0) {
if (loglevel > 0) {
addLogEntry("ChemEquil solver failed.");
}
delete e;
throw CanteraError("equilibrate",
"ChemEquil equilibrium solver failed");
}
retn = 1;
s.setElementPotentials(e->elementPotentials());
delete e;
if (loglevel > 0) {
addLogEntry("ChemEquil solver succeeded.");
}
} catch (CanteraError& err) {
err.save();
if (loglevel > 0) {
addLogEntry("ChemEquil solver failed.");
}
delete e;
throw err;
}
} else {
throw CanteraError("vcs_equilibrate",
"unknown solver");
}
/*
* We are here only for a success
*/
endLogGroup("equilibrate");
return retn;
}
int vcs_equilibrate(thermo_t& s, const char* XY,
int estimateEquil, int printLvl,
int solver,
doublereal rtol, int maxsteps, int maxiter,
int loglevel)
{
warn_deprecated("vcs_equilibrate", "Use ThermoPhase::equilibrate instead. "
"To be removed after Cantera 2.2.");
MultiPhase* m = 0;
int retn = 1;
if (solver == 2) {
m = new MultiPhase;
try {
/*
* Set the kmoles of the phase to 1.0, arbitrarily.
* It actually doesn't matter.
*/
m->addPhase(&s, 1.0);
m->init();
retn = vcs_equilibrate(*m, XY, estimateEquil, printLvl, solver,
rtol, maxsteps, maxiter, loglevel);
delete m;
} catch (CanteraError& err) {
err.save();
delete m;
throw err;
}
} else if (solver == 1) {
m = new MultiPhase;
try {
m->addPhase(&s, 1.0);
m->init();
(void) equilibrate(*m, XY, rtol, maxsteps, maxiter, loglevel-1);
delete m;
retn = 1;
} catch (CanteraError& err) {
err.save();
delete m;
throw err;
}
} else if (solver == 0) {
ChemEquil* e = new ChemEquil;
try {
e->options.maxIterations = maxsteps;
e->options.relTolerance = rtol;
bool useThermoPhaseElementPotentials = false;
if (estimateEquil == 0) {
useThermoPhaseElementPotentials = true;
}
int retnSub = e->equilibrate(s, XY,
useThermoPhaseElementPotentials, loglevel-1);
if (retnSub < 0) {
delete e;
throw CanteraError("equilibrate",
"ChemEquil equilibrium solver failed");
}
retn = 1;
s.setElementPotentials(e->elementPotentials());
delete e;
} catch (CanteraError& err) {
err.save();
delete e;
throw err;
}
} else {
throw CanteraError("vcs_equilibrate",
"unknown solver");
}
/*
* We are here only for a success
*/
return retn;
}
/*
* Set a single-phase chemical solution to chemical equilibrium.
* This is a convenience function that uses one or the other of
* the two chemical equilibrium solvers.
*
* @param s The object to set to an equilibrium state
*
* @param XY An integer specifying the two properties to be held
* constant.
*
* @param solver The equilibrium solver to use. If solver = 0,
* the ChemEquil solver will be used, and if solver = 1, the
* MultiPhaseEquil solver will be used (slower than ChemEquil,
* but more stable). If solver < 0 (default, then ChemEquil will
* be tried first, and if it fails MultiPhaseEquil will be tried.
*
* @param maxsteps The maximum number of steps to take to find
* the solution.
*
* @param maxiter For the MultiPhaseEquil solver only, this is
* the maximum number of outer temperature or pressure iterations
* to take when T and/or P is not held fixed.
*
* @param loglevel Controls amount of diagnostic output. loglevel
* = 0 suppresses diagnostics, and increasingly-verbose messages
* are written as loglevel increases. The messages are written to
* a file in HTML format for viewing in a web browser.
* @see HTML_logs
*
* @ingroup equil
*/
int equilibrate(thermo_t& s, const char* XY, int solver,
doublereal rtol, int maxsteps, int maxiter, int loglevel) {
MultiPhase* m = 0;
ChemEquil* e = 0;
bool redo = true;
int retn = -1;
int nAttempts = 0;
int retnSub = 0;
if (loglevel > 0) {
beginLogGroup("equilibrate", loglevel);
addLogEntry("Single-phase equilibrate function");
{
beginLogGroup("arguments");
addLogEntry("phase",s.id());
addLogEntry("XY",XY);
addLogEntry("solver",solver);
addLogEntry("rtol",rtol);
addLogEntry("maxsteps",maxsteps);
addLogEntry("maxiter",maxiter);
addLogEntry("loglevel",loglevel);
endLogGroup("arguments");
}
}
while (redo) {
if (solver >= 2) {
#ifdef WITH_VCSNONIDEAL
int printLvlSub = 0;
int estimateEquil = 0;
m = new MultiPhase;
try {
m->addPhase(&s, 1.0);
m->init();
nAttempts++;
vcs_equilibrate(*m, XY, estimateEquil, printLvlSub, solver,
rtol, maxsteps, maxiter, loglevel-1);
redo = false;
if (loglevel > 0)
addLogEntry("VCSnonideal solver succeeded.");
delete m;
retn = nAttempts;
}
catch (CanteraError &err) {
if (loglevel > 0)
addLogEntry("VCSnonideal solver failed.");
delete m;
if (nAttempts < 2) {
if (loglevel > 0)
addLogEntry("Trying single phase ChemEquil solver.");
solver = -1;
}
else {
if (loglevel > 0)
endLogGroup("equilibrate");
throw err;
}
}
#else
throw CanteraError("equilibrate",
"VCSNonIdeal solver called, but not compiled");
#endif
} else if (solver == 1) {
m = new MultiPhase;
try {
m->addPhase(&s, 1.0);
m->init();
nAttempts++;
(void) equilibrate(*m, XY, rtol, maxsteps, maxiter, loglevel-1);
redo = false;
if (loglevel > 0)
addLogEntry("MultiPhaseEquil solver succeeded.");
delete m;
retn = nAttempts;
}
catch (CanteraError &err) {
if (loglevel > 0)
addLogEntry("MultiPhaseEquil solver failed.");
delete m;
if (nAttempts < 2) {
if (loglevel > 0)
addLogEntry("Trying single phase ChemEquil solver.");
solver = -1;
}
else {
if (loglevel > 0)
endLogGroup("equilibrate");
throw err;
}
}
}
else { // solver <= 0
/*
* Call the element potential solver
*/
e = new ChemEquil;
try {
e->options.maxIterations = maxsteps;
e->options.relTolerance = rtol;
nAttempts++;
bool useThermoPhaseElementPotentials = true;
retnSub = e->equilibrate(s,XY,
useThermoPhaseElementPotentials, loglevel-1);
if (retnSub < 0) {
if (loglevel > 0)
addLogEntry("ChemEquil solver failed.");
if (nAttempts < 2) {
if (loglevel > 0)
addLogEntry("Trying MultiPhaseEquil solver.");
solver = 1;
} else {
throw CanteraError("equilibrate",
"Both equilibrium solvers failed");
}
}
retn = nAttempts;
s.setElementPotentials(e->elementPotentials());
redo = false;
delete e;
if (loglevel > 0)
addLogEntry("ChemEquil solver succeeded.");
}
catch (CanteraError &err) {
delete e;
if (loglevel > 0)
addLogEntry("ChemEquil solver failed.");
// If ChemEquil fails, try the MultiPhase solver
if (solver < 0) {
if (loglevel > 0)
addLogEntry("Trying MultiPhaseEquil solver.");
solver = 1;
}
else {
redo = false;
if (loglevel > 0)
endLogGroup("equilibrate");
throw err;
}
}
}
} // while (redo)
/*
* We are here only for a success
*/
if (loglevel > 0)
endLogGroup("equilibrate");
return retn;
}
bool installSpecies(size_t k, const XML_Node& s, thermo_t& th,
SpeciesThermo* spthermo_ptr, int rule,
XML_Node* phaseNode_ptr,
VPSSMgr* vpss_ptr,
SpeciesThermoFactory* factory)
{
std::string xname = s.name();
if (xname != "species") {
throw CanteraError("installSpecies",
"Unexpected XML name of species XML_Node: " + xname);
}
// get the composition of the species
const XML_Node& a = s.child("atomArray");
map<string,string> comp;
getMap(a, comp);
// check that all elements in the species exist in 'p'. If rule != 0,
// quietly skip this species if some elements are undeclared; otherwise,
// throw an exception
map<string,string>::const_iterator _b = comp.begin();
for (; _b != comp.end(); ++_b) {
if (th.elementIndex(_b->first) == npos) {
if (rule == 0) {
throw CanteraError("installSpecies",
"Species " + s["name"] +
" contains undeclared element " + _b->first);
} else {
return false;
}
}
}
// construct a vector of atom numbers for each element in phase th. Elements
// not declared in the species (i.e., not in map comp) will have zero
// entries in the vector.
size_t nel = th.nElements();
vector_fp ecomp(nel, 0.0);
for (size_t m = 0; m < nel; m++) {
std::string& es = comp[th.elementName(m)];
if (!es.empty()) {
ecomp[m] = fpValueCheck(es);
}
}
// get the species charge, if any. Note that the charge need
// not be explicitly specified if special element 'E'
// (electron) is one of the elements.
doublereal chrg = 0.0;
if (s.hasChild("charge")) {
chrg = getFloat(s, "charge");
}
// get the species size, if any. (This is used by surface
// phases to represent how many sites a species occupies.)
doublereal sz = 1.0;
if (s.hasChild("size")) {
sz = getFloat(s, "size");
}
// add the species to phase th
th.addUniqueSpecies(s["name"], &ecomp[0], chrg, sz);
if (vpss_ptr) {
VPStandardStateTP* vp_ptr = dynamic_cast<VPStandardStateTP*>(&th);
factory->installVPThermoForSpecies(k, s, vp_ptr, phaseNode_ptr);
} else {
// install the thermo parameterization for this species into
// the species thermo manager for phase th
factory->installThermoForSpecies(k, s, &th, *spthermo_ptr, phaseNode_ptr);
}
return true;
}
int equilibrate(thermo_t& s, const char* XY, int solver,
doublereal rtol, int maxsteps, int maxiter, int loglevel)
{
bool redo = true;
int retn = -1;
int nAttempts = 0;
int retnSub = 0;
if (loglevel > 0) {
beginLogGroup("equilibrate", loglevel);
addLogEntry("Single-phase equilibrate function");
{
beginLogGroup("arguments");
addLogEntry("phase",s.id());
addLogEntry("XY",XY);
addLogEntry("solver",solver);
addLogEntry("rtol",rtol);
addLogEntry("maxsteps",maxsteps);
addLogEntry("maxiter",maxiter);
addLogEntry("loglevel",loglevel);
endLogGroup("arguments");
}
}
while (redo) {
if (solver >= 2) {
int printLvlSub = 0;
int estimateEquil = 0;
try {
MultiPhase m;
m.addPhase(&s, 1.0);
m.init();
nAttempts++;
vcs_equilibrate(m, XY, estimateEquil, printLvlSub, solver,
rtol, maxsteps, maxiter, loglevel-1);
redo = false;
if (loglevel > 0) {
addLogEntry("VCSnonideal solver succeeded.");
}
retn = nAttempts;
} catch (CanteraError& err) {
err.save();
if (loglevel > 0) {
addLogEntry("VCSnonideal solver failed.");
}
if (nAttempts < 2) {
if (loglevel > 0) {
addLogEntry("Trying single phase ChemEquil solver.");
}
solver = -1;
} else {
if (loglevel > 0) {
endLogGroup("equilibrate");
}
throw err;
}
}
} else if (solver == 1) {
try {
MultiPhase m;
m.addPhase(&s, 1.0);
m.init();
nAttempts++;
equilibrate(m, XY, rtol, maxsteps, maxiter, loglevel-1);
redo = false;
if (loglevel > 0) {
addLogEntry("MultiPhaseEquil solver succeeded.");
}
retn = nAttempts;
} catch (CanteraError& err) {
err.save();
if (loglevel > 0) {
addLogEntry("MultiPhaseEquil solver failed.");
}
if (nAttempts < 2) {
if (loglevel > 0) {
addLogEntry("Trying single phase ChemEquil solver.");
}
solver = -1;
} else {
if (loglevel > 0) {
endLogGroup("equilibrate");
}
throw err;
}
}
} else { // solver <= 0
/*
* Call the element potential solver
*/
try {
ChemEquil e;
e.options.maxIterations = maxsteps;
e.options.relTolerance = rtol;
nAttempts++;
bool useThermoPhaseElementPotentials = true;
retnSub = e.equilibrate(s, XY, useThermoPhaseElementPotentials,
loglevel-1);
if (retnSub < 0) {
if (loglevel > 0) {
addLogEntry("ChemEquil solver failed.");
}
if (nAttempts < 2) {
if (loglevel > 0) {
addLogEntry("Trying MultiPhaseEquil solver.");
}
solver = 1;
} else {
throw CanteraError("equilibrate",
"Both equilibrium solvers failed");
}
}
retn = nAttempts;
s.setElementPotentials(e.elementPotentials());
redo = false;
if (loglevel > 0) {
addLogEntry("ChemEquil solver succeeded.");
}
}
catch (CanteraError& err) {
err.save();
if (loglevel > 0) {
addLogEntry("ChemEquil solver failed.");
}
// If ChemEquil fails, try the MultiPhase solver
if (solver < 0) {
if (loglevel > 0) {
addLogEntry("Trying MultiPhaseEquil solver.");
}
solver = 1;
} else {
redo = false;
if (loglevel > 0) {
endLogGroup("equilibrate");
}
throw err;
}
}
}
} // while (redo)
/*
* We are here only for a success
*/
if (loglevel > 0) {
endLogGroup("equilibrate");
}
return retn;
}
bool installSpecies(size_t k, const XML_Node& s, thermo_t& th,
SpeciesThermo* spthermo_ptr, int rule,
XML_Node* phaseNode_ptr,
VPSSMgr* vpss_ptr,
SpeciesThermoFactory* factory)
{
std::string xname = s.name();
if (xname != "species") {
throw CanteraError("installSpecies",
"Unexpected XML name of species XML_Node: " + xname);
}
if (rule) {
th.ignoreUndefinedElements();
}
// get the composition of the species
const XML_Node& a = s.child("atomArray");
map<string,string> comp;
getMap(a, comp);
// construct a vector of atom numbers for each element in phase th. Elements
// not declared in the species (i.e., not in map comp) will have zero
// entries in the vector.
size_t nel = th.nElements();
vector_fp ecomp(nel, 0.0);
compositionMap comp_map = parseCompString(a.value());
for (size_t m = 0; m < nel; m++) {
std::string& es = comp[th.elementName(m)];
if (!es.empty()) {
ecomp[m] = fpValueCheck(es);
}
}
// get the species charge, if any. Note that the charge need
// not be explicitly specified if special element 'E'
// (electron) is one of the elements.
doublereal chrg = 0.0;
if (s.hasChild("charge")) {
chrg = getFloat(s, "charge");
}
// get the species size, if any. (This is used by surface
// phases to represent how many sites a species occupies.)
doublereal sz = 1.0;
if (s.hasChild("size")) {
sz = getFloat(s, "size");
}
if (vpss_ptr) {
th.addUniqueSpecies(s["name"], &ecomp[0], chrg, sz);
VPStandardStateTP* vp_ptr = dynamic_cast<VPStandardStateTP*>(&th);
vp_ptr->createInstallPDSS(k, s, phaseNode_ptr);
} else {
SpeciesThermoInterpType* st = newSpeciesThermoInterpType(s);
Species sp(s["name"], comp_map, st, chrg, sz);
// Read gas-phase transport data, if provided
if (s.hasChild("transport") &&
s.child("transport")["model"] == "gas_transport") {
XML_Node& tr = s.child("transport");
string geometry, dummy;
getString(tr, "geometry", geometry, dummy);
double diam = getFloat(tr, "LJ_diameter");
double welldepth = getFloat(tr, "LJ_welldepth");
double dipole = 0.0;
getOptionalFloat(tr, "dipoleMoment", dipole);
double polar = 0.0;
getOptionalFloat(tr, "polarizability", polar);
double rot = 0.0;
getOptionalFloat(tr, "rotRelax", rot);
double acentric = 0.0;
getOptionalFloat(tr, "acentric_factor", acentric);
GasTransportData* gastran = new GasTransportData;
gastran->setCustomaryUnits(sp.name, geometry, diam, welldepth,
dipole, polar, rot, acentric);
sp.transport.reset(gastran);
gastran->validate(sp);
}
th.addSpecies(sp);
}
return true;
}
