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[Thermo] Use shared_ptr<Species> in ThermoPhase

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This commit is contained in:
Ray Speth 2015-03-03 19:36:26 -05:00
parent 8f36e524fe
commit 43952b30fc
9 changed files with 72 additions and 62 deletions
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6
include/cantera/thermo/Phase.h
View file

@ -761,7 +761,7 @@ public:
//! Add a Species to this Phase. Returns `true` if the species was
//! successfully added, or `false` if the species was ignored.
//! @see ignoreUndefinedElements addUndefinedElements throwUndefinedElements
virtual bool addSpecies(const Species& spec);
virtual bool addSpecies(shared_ptr<Species>& spec);
void addSpecies(const std::string& name, const doublereal* comp,
doublereal charge = 0.0, doublereal size = 1.0);
@ -779,7 +779,7 @@ public:
doublereal size = 1.0);
//! Return the Species object for the named species.
const Species& species(const std::string& name) const;
shared_ptr<Species> species(const std::string& name) const;
//! Set behavior when adding a species containing undefined elements to just
//! skip the species.
@ -843,7 +843,7 @@ protected:
vector_fp m_speciesCharge; //!< Vector of species charges. length m_kk.
std::map<std::string, Species> m_species;
std::map<std::string, shared_ptr<Species> > m_species;
//! Flag determining behavior when adding species with an undefined element
UndefElement::behavior m_undefinedElementBehavior;

2
include/cantera/thermo/ThermoPhase.h
View file

@ -1310,7 +1310,7 @@ public:
//@{
using Phase::addSpecies;
virtual bool addSpecies(const Species& spec);
virtual bool addSpecies(shared_ptr<Species>& spec);
//! Store a reference pointer to the XML tree containing the species data
//! for this phase.

31
src/thermo/Phase.cpp
View file

@ -839,11 +839,11 @@ size_t Phase::addUniqueElementAfterFreeze(const std::string& symbol,
return addElement(symbol, weight, atomicNumber, entropy298, elem_type);
}
bool Phase::addSpecies(const Species& spec) {
m_species[spec.name] = spec;
bool Phase::addSpecies(shared_ptr<Species>& spec) {
m_species[spec->name] = spec;
vector_fp comp(nElements());
for (map<string, double>::const_iterator iter = spec.composition.begin();
iter != spec.composition.end();
for (map<string, double>::const_iterator iter = spec->composition.begin();
iter != spec->composition.end();
iter++) {
size_t m = elementIndex(iter->first);
if (m == npos) { // Element doesn't exist in this phase
@ -860,33 +860,33 @@ bool Phase::addSpecies(const Species& spec) {
case UndefElement::error:
default:
throw CanteraError("Phase::addSpecies",
"Species '" + spec.name + "' contains an "
"Species '" + spec->name + "' contains an "
"undefined element '" + iter->first + "'.");
}
}
comp[m] = iter->second;
}
m_speciesNames.push_back(spec.name);
m_speciesCharge.push_back(spec.charge);
m_speciesSize.push_back(spec.size);
m_speciesNames.push_back(spec->name);
m_speciesCharge.push_back(spec->charge);
m_speciesSize.push_back(spec->size);
size_t ne = nElements();
double wt = 0.0;
const vector_fp& aw = atomicWeights();
if (spec.charge != 0.0) {
if (spec->charge != 0.0) {
size_t eindex = elementIndex("E");
if (eindex != npos) {
doublereal ecomp = comp[eindex];
if (fabs(spec.charge + ecomp) > 0.001) {
if (fabs(spec->charge + ecomp) > 0.001) {
if (ecomp != 0.0) {
throw CanteraError("Phase::addSpecies",
"Input charge and element E compositions differ "
"for species " + spec.name);
"for species " + spec->name);
} else {
// Just fix up the element E composition based on the input
// species charge
comp[eindex] = -spec.charge;
comp[eindex] = -spec->charge;
}
}
} else {
@ -894,7 +894,7 @@ bool Phase::addSpecies(const Species& spec) {
ne = nElements();
eindex = elementIndex("E");
comp.resize(ne);
comp[ne - 1] = - spec.charge;
comp[ne - 1] = - spec->charge;
}
}
for (size_t m = 0; m < ne; m++) {
@ -933,7 +933,8 @@ void Phase::addSpecies(const std::string& name_, const doublereal* comp,
cmap[elementName(i)] = comp[i];
}
}
Phase::addSpecies(Species(name_, cmap, 0, charge_, size_));
shared_ptr<Species> sp(new Species(name_, cmap, 0, charge_, size_));
Phase::addSpecies(sp);
}
void Phase::addUniqueSpecies(const std::string& name_, const doublereal* comp,
@ -965,7 +966,7 @@ void Phase::addUniqueSpecies(const std::string& name_, const doublereal* comp,
addSpecies(name_, comp, charge_, size_);
}
const Species& Phase::species(const std::string& name) const
shared_ptr<Species> Phase::species(const std::string& name) const
{
return getValue(m_species, name);
}

8
src/thermo/ThermoFactory.cpp
View file

@ -621,7 +621,7 @@ bool installSpecies(size_t k, const XML_Node& s, thermo_t& th,
vp_ptr->createInstallPDSS(k, s, phaseNode_ptr);
} else {
SpeciesThermoInterpType* st = newSpeciesThermoInterpType(s);
Species sp(s["name"], comp_map, st, chrg, sz);
shared_ptr<Species> sp(new Species(s["name"], comp_map, st, chrg, sz));
// Read gas-phase transport data, if provided
if (s.hasChild("transport") &&
@ -646,10 +646,10 @@ bool installSpecies(size_t k, const XML_Node& s, thermo_t& th,
getOptionalFloat(tr, "acentric_factor", acentric);
GasTransportData* gastran = new GasTransportData;
gastran->setCustomaryUnits(sp.name, geometry, diam, welldepth,
gastran->setCustomaryUnits(sp->name, geometry, diam, welldepth,
dipole, polar, rot, acentric);
sp.transport.reset(gastran);
gastran->validate(sp);
sp->transport.reset(gastran);
gastran->validate(*sp);
}
th.addSpecies(sp);
}

7
src/thermo/ThermoPhase.cpp
View file

@ -694,13 +694,12 @@ void ThermoPhase::installSlavePhases(Cantera::XML_Node* phaseNode)
{
}
bool ThermoPhase::addSpecies(const Species& spec)
bool ThermoPhase::addSpecies(shared_ptr<Species>& spec)
{
bool added = Phase::addSpecies(spec);
if (added) {
Species& s = m_species[spec.name];
s.thermo->validate(spec.name);
m_spthermo->install_STIT(m_kk-1, s.thermo);
spec->thermo->validate(spec->name);
m_spthermo->install_STIT(m_kk-1, spec->thermo);
}
return added;
}

4
src/transport/GasTransport.cpp
View file

@ -464,9 +464,9 @@ void GasTransport::setupMM()
void GasTransport::getTransportData()
{
for (size_t k = 0; k < m_thermo->nSpecies(); k++) {
const Species& s = m_thermo->species(m_thermo->speciesName(k));
shared_ptr<Species> s = m_thermo->species(m_thermo->speciesName(k));
const GasTransportData& sptran =
dynamic_cast<GasTransportData&>(*s.transport.get());
dynamic_cast<GasTransportData&>(*s->transport.get());
if (sptran.geometry == "atom") {
m_crot[k] = 0.0;
} else if (sptran.geometry == "linear") {

26
test/thermo/phaseConstructors.cpp
View file

@ -105,23 +105,23 @@ class ConstructFromScratch : public testing::Test
{
public:
ConstructFromScratch()
: sH2O("H2O", parseCompString("H:2 O:1"),
new NasaPoly2(200, 3500, 101325, h2o_nasa_coeffs))
, sH2("H2", parseCompString("H:2"),
new NasaPoly2(200, 3500, 101325, h2_nasa_coeffs))
, sO2("O2", parseCompString("O:2"),
new NasaPoly2(200, 3500, 101325, o2_nasa_coeffs))
, sOH("OH", parseCompString("H:1 O:1"),
new NasaPoly2(200, 3500, 101325, oh_nasa_coeffs))
, sCO("CO", parseCompString("C:1 O:1"),
new NasaPoly2(200, 3500, 101325, o2_nasa_coeffs))
, sCO2("CO2", parseCompString("C:1 O:2"),
new NasaPoly2(200, 3500, 101325, h2o_nasa_coeffs))
: sH2O(new Species("H2O", parseCompString("H:2 O:1"),
new NasaPoly2(200, 3500, 101325, h2o_nasa_coeffs)))
, sH2(new Species("H2", parseCompString("H:2"),
new NasaPoly2(200, 3500, 101325, h2_nasa_coeffs)))
, sO2(new Species("O2", parseCompString("O:2"),
new NasaPoly2(200, 3500, 101325, o2_nasa_coeffs)))
, sOH(new Species("OH", parseCompString("H:1 O:1"),
new NasaPoly2(200, 3500, 101325, oh_nasa_coeffs)))
, sCO(new Species("CO", parseCompString("C:1 O:1"),
new NasaPoly2(200, 3500, 101325, o2_nasa_coeffs)))
, sCO2(new Species("CO2", parseCompString("C:1 O:2"),
new NasaPoly2(200, 3500, 101325, h2o_nasa_coeffs)))
{
}
IdealGasPhase p;
Species sH2O, sH2, sO2, sOH, sCO, sCO2;
shared_ptr<Species> sH2O, sH2, sO2, sOH, sCO, sCO2;
};
TEST_F(ConstructFromScratch, AddElements)

30
test/thermo/thermoParameterizations.cpp
View file

@ -35,9 +35,12 @@ TEST_F(SpeciesThermoInterpTypeTest, install_const_cp)
SpeciesThermoInterpType* stit_o2 = new ConstCpPoly(200, 5000, 101325, c_o2);
SpeciesThermoInterpType* stit_h2 = new ConstCpPoly(200, 5000, 101325, c_h2);
SpeciesThermoInterpType* stit_h2o = new ConstCpPoly(200, 5000, 101325, c_h2o);
p.addSpecies(Species("O2", parseCompString("O:2"), stit_o2));
p.addSpecies(Species("H2", parseCompString("H:2"), stit_h2));
p.addSpecies(Species("H2O", parseCompString("H:2 O:1"), stit_h2o));
shared_ptr<Species> sO2(new Species("O2", parseCompString("O:2"), stit_o2));
shared_ptr<Species> sH2(new Species("H2", parseCompString("H:2"), stit_h2));
shared_ptr<Species> sH2O(new Species("H2O", parseCompString("H:2 O:1"), stit_h2o));
p.addSpecies(sO2);
p.addSpecies(sH2);
p.addSpecies(sH2O);
p.initThermo();
p2.setState_TPX(298.15, 101325, "H2:0.2, O2:0.7, H2O:0.1");
p.setState_TPX(298.15, 101325, "H2:0.2, O2:0.7, H2O:0.1");
@ -53,9 +56,11 @@ TEST_F(SpeciesThermoInterpTypeTest, DISABLED_install_bad_pref)
// pressure consistency.
SpeciesThermoInterpType* stit_o2 = new ConstCpPoly(200, 5000, 101325, c_o2);
SpeciesThermoInterpType* stit_h2 = new ConstCpPoly(200, 5000, 100000, c_h2);
p.addSpecies(Species("O2", parseCompString("O:2"), stit_o2));
shared_ptr<Species> sO2(new Species("O2", parseCompString("O:2"), stit_o2));
shared_ptr<Species> sH2(new Species("H2", parseCompString("H:2"), stit_h2));
p.addSpecies(sO2);
// Pref does not match
ASSERT_THROW(p.addSpecies(Species("H2", parseCompString("H:2"), stit_h2)), CanteraError);
ASSERT_THROW(p.addSpecies(sH2), CanteraError);
delete stit_h2;
}
@ -66,9 +71,12 @@ TEST_F(SpeciesThermoInterpTypeTest, install_nasa)
SpeciesThermoInterpType* stit_o2 = new NasaPoly2(200, 3500, 101325, o2_nasa_coeffs);
SpeciesThermoInterpType* stit_h2 = new NasaPoly2(200, 3500, 101325, h2_nasa_coeffs);
SpeciesThermoInterpType* stit_h2o = new NasaPoly2(200, 3500, 101325, h2o_nasa_coeffs);
p.addSpecies(Species("O2", parseCompString("O:2"), stit_o2));
p.addSpecies(Species("H2", parseCompString("H:2"), stit_h2));
p.addSpecies(Species("H2O", parseCompString("H:2 O:1"), stit_h2o));
shared_ptr<Species> sO2(new Species("O2", parseCompString("O:2"), stit_o2));
shared_ptr<Species> sH2(new Species("H2", parseCompString("H:2"), stit_h2));
shared_ptr<Species> sH2O(new Species("H2O", parseCompString("H:2 O:1"), stit_h2o));
p.addSpecies(sO2);
p.addSpecies(sH2);
p.addSpecies(sH2O);
p.initThermo();
p2.setState_TPX(900, 101325, "H2:0.2, O2:0.7, H2O:0.1");
p.setState_TPX(900, 101325, "H2:0.2, O2:0.7, H2O:0.1");
@ -84,8 +92,10 @@ TEST_F(SpeciesThermoInterpTypeTest, install_shomate)
IdealGasPhase p2("../data/simplephases.cti", "shomate1");
SpeciesThermoInterpType* stit_co = new ShomatePoly2(200, 6000, 101325, co_shomate_coeffs);
SpeciesThermoInterpType* stit_co2 = new ShomatePoly2(200, 6000, 101325, co2_shomate_coeffs);
p.addSpecies(Species("CO", parseCompString("C:1 O:1"), stit_co));
p.addSpecies(Species("CO2", parseCompString("C:1 O:2"), stit_co2));
shared_ptr<Species> sCO(new Species("CO", parseCompString("C:1 O:1"), stit_co));
shared_ptr<Species> sCO2(new Species("CO2", parseCompString("C:1 O:2"), stit_co2));
p.addSpecies(sCO);
p.addSpecies(sCO2);
p.initThermo();
p2.setState_TPX(900, 101325, "CO:0.2, CO2:0.8");
p.setState_TPX(900, 101325, "CO:0.2, CO2:0.8");

20
test/transport/transportFromScratch.cpp
View file

@ -18,12 +18,12 @@ class TransportFromScratch : public testing::Test
{
public:
TransportFromScratch()
: sH2("H2", parseCompString("H:2"),
new NasaPoly2(200, 3500, 101325, h2_nasa_coeffs))
, sO2("O2", parseCompString("O:2"),
new NasaPoly2(200, 3500, 101325, o2_nasa_coeffs))
, sH2O("H2O", parseCompString("H:2 O:1"),
new NasaPoly2(200, 3500, 101325, h2o_nasa_coeffs))
: sH2(new Species("H2", parseCompString("H:2"),
new NasaPoly2(200, 3500, 101325, h2_nasa_coeffs)))
, sO2(new Species("O2", parseCompString("O:2"),
new NasaPoly2(200, 3500, 101325, o2_nasa_coeffs)))
, sH2O(new Species("H2O", parseCompString("H:2 O:1"),
new NasaPoly2(200, 3500, 101325, h2o_nasa_coeffs)))
, tH2(new GasTransportData())
, tO2(new GasTransportData())
, tH2O(new GasTransportData())
@ -32,9 +32,9 @@ public:
tO2->setCustomaryUnits("O2", "linear", 3.46, 107.40, 0.0, 1.60, 3.80);
tH2O->setCustomaryUnits("H2O", "nonlinear", 2.60, 572.4, 1.84, 0.0, 4.00);
sH2.transport = tH2;
sO2.transport = tO2;
sH2O.transport = tH2O;
sH2->transport = tH2;
sO2->transport = tO2;
sH2O->transport = tH2O;
std::string phase_def = "ideal_gas(name='test', elements='O H',"
"species='gri30: H2 O2 H2O')";
@ -54,7 +54,7 @@ public:
test->setState_TPX(400, 5e5, "H2:0.5, O2:0.3, H2O:0.2");
}
Species sH2, sO2, sH2O;
shared_ptr<Species> sH2, sO2, sH2O;
shared_ptr<GasTransportData> tH2, tO2, tH2O;
shared_ptr<ThermoPhase> ref;
shared_ptr<ThermoPhase> test;