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[Thermo] Make adding undefined elements the default behavior

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(except when importing a phase from a CTI or XML input file)
This commit is contained in:
Ray Speth 2017-08-13 17:27:47 -04:00
parent a520f782db
commit d035557531
7 changed files with 10 additions and 25 deletions
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4
include/cantera/thermo/Phase.h
View file

@ -728,11 +728,11 @@ public:
void ignoreUndefinedElements();
//! Set behavior when adding a species containing undefined elements to add
//! those elements to the phase.
//! those elements to the phase. This is the default behavior.
void addUndefinedElements();
//! Set the behavior when adding a species containing undefined elements to
//! throw an exception. This is the default behavior.
//! throw an exception.
void throwUndefinedElements();
struct UndefElement { enum behavior {

2
src/thermo/Phase.cpp
View file

@ -20,7 +20,7 @@ namespace Cantera
Phase::Phase() :
m_kk(0),
m_ndim(3),
m_undefinedElementBehavior(UndefElement::error),
m_undefinedElementBehavior(UndefElement::add),
m_xml(new XML_Node("phase")),
m_id("<phase>"),
m_temp(0.001),

4
src/thermo/ThermoFactory.cpp
View file

@ -269,6 +269,10 @@ void importPhase(XML_Node& phase, ThermoPhase* th)
vector<XML_Node*> dbases;
vector_int sprule(sparrays.size(),0);
// Default behavior when importing from CTI/XML is for undefined elements to
// be treated as an error
th->throwUndefinedElements();
// loop over the speciesArray elements
for (size_t jsp = 0; jsp < sparrays.size(); jsp++) {
const XML_Node& speciesArray = *sparrays[jsp];

2
test/kinetics/kineticsFromScratch.cpp
View file

@ -398,8 +398,6 @@ public:
std::vector<ThermoPhase*> th;
th.push_back(&p_ref);
importKinetics(p_ref.xml(), th, &kin_ref);
p.addUndefinedElements();
kin.addPhase(p);
std::vector<shared_ptr<Species>> S = getSpecies(*get_XML_File("h2o2.cti"));

1
test/thermo/MaskellSolidSolnPhase_Test.cpp
View file

@ -153,7 +153,6 @@ TEST_F(MaskellSolidSolnPhase_Test, fromScratch) {
MaskellSolidSolnPhase* p = new MaskellSolidSolnPhase();
test_phase.reset(p);
p->addUndefinedElements();
p->addSpecies(sH);
p->addSpecies(sHe);

1
test/thermo/RedlichKisterTest.cpp
View file

@ -168,7 +168,6 @@ TEST_F(RedlichKister_Test, fromScratch)
double coeffs2[] = {298.15, 0.0, 0.0, 0.0};
sVC6->thermo.reset(new ConstCpPoly(250, 800, 101325, coeffs2));
rk.addUndefinedElements();
rk.addSpecies(sLiC6);
rk.addSpecies(sVC6);

21
test/thermo/phaseConstructors.cpp
View file

@ -119,7 +119,6 @@ TEST(IonsFromNeutralConstructor, fromXML)
TEST(IonsFromNeutralConstructor, fromScratch)
{
auto neutral = make_shared<MargulesVPSSTP>();
neutral->addUndefinedElements();
auto sKCl = make_shomate_species("KCl(L)", "K:1 Cl:1", kcl_shomate_coeffs);
neutral->addSpecies(sKCl);
std::unique_ptr<PDSS_ConstVol> ssKCl(new PDSS_ConstVol());
@ -128,7 +127,6 @@ TEST(IonsFromNeutralConstructor, fromScratch)
neutral->initThermo();
IonsFromNeutralVPSSTP p;
p.addUndefinedElements();
p.setNeutralMoleculePhase(neutral);
auto sKp = make_shared<Species>("K+", parseCompString("K:1"), 1);
@ -246,9 +244,10 @@ TEST_F(ConstructFromScratch, AddElements)
ASSERT_EQ((size_t) 1, p.elementIndex("O"));
}
TEST_F(ConstructFromScratch, AddSpeciesDefaultBehavior)
TEST_F(ConstructFromScratch, throwUndefindElements)
{
IdealGasPhase p;
p.throwUndefinedElements();
p.addElement("H");
p.addElement("O");
p.addSpecies(sH2O);
@ -289,7 +288,7 @@ TEST_F(ConstructFromScratch, addUndefinedElements)
IdealGasPhase p;
p.addElement("H");
p.addElement("O");
p.addUndefinedElements();
p.addUndefinedElements(); // default behavior
p.addSpecies(sH2);
p.addSpecies(sOH);
@ -309,7 +308,6 @@ TEST_F(ConstructFromScratch, addUndefinedElements)
TEST_F(ConstructFromScratch, RedlichKwongMFTP)
{
RedlichKwongMFTP p;
p.addUndefinedElements();
p.addSpecies(sCO2);
p.addSpecies(sH2O);
p.addSpecies(sH2);
@ -332,7 +330,6 @@ TEST_F(ConstructFromScratch, RedlichKwongMFTP)
TEST_F(ConstructFromScratch, IdealSolnGasVPSS_gas)
{
IdealSolnGasVPSS p;
p.addUndefinedElements();
p.addSpecies(sH2O);
p.addSpecies(sH2);
p.addSpecies(sO2);
@ -360,7 +357,6 @@ TEST(PureFluidFromScratch, CarbonDioxide)
PureFluidPhase p;
auto sCO2 = make_shared<Species>("CO2", parseCompString("C:1 O:2"));
sCO2->thermo.reset(new ShomatePoly2(200, 6000, 101325, co2_shomate_coeffs));
p.addUndefinedElements();
p.addSpecies(sCO2);
p.setSubstance("carbondioxide");
p.initThermo();
@ -371,7 +367,6 @@ TEST(PureFluidFromScratch, CarbonDioxide)
TEST(WaterSSTP, fromScratch)
{
WaterSSTP water;
water.addUndefinedElements();
water.addSpecies(make_species("H2O", "H:2, O:1", h2o_nasa_coeffs));
water.initThermo();
water.setState_TP(298.15, 1e5);
@ -381,7 +376,6 @@ TEST(WaterSSTP, fromScratch)
TEST(IdealMolalSoln, fromScratch)
{
IdealMolalSoln p;
p.addUndefinedElements();
p.addSpecies(make_species("H2O(l)", "H:2, O:1", h2_nasa_coeffs));
p.addSpecies(make_species("CO2(aq)", "C:1, O:2", h2_nasa_coeffs));
p.addSpecies(make_species("H2S(aq)", "H:2, S:1", h2_nasa_coeffs));
@ -412,7 +406,6 @@ TEST(IdealMolalSoln, fromScratch)
TEST(DebyeHuckel, fromScratch)
{
DebyeHuckel p;
p.addUndefinedElements();
auto sH2O = make_species("H2O(l)", "H:2, O:1", h2oliq_nasa_coeffs);
auto sNa = make_species("Na+", "Na:1, E:-1", -240.34e6,
298.15, -103.98186, 333.15, -103.98186);
@ -466,7 +459,6 @@ TEST(DebyeHuckel, fromScratch)
TEST(MargulesVPSSTP, fromScratch)
{
MargulesVPSSTP p;
p.addUndefinedElements();
auto sKCl = make_shomate_species("KCl(L)", "K:1 Cl:1", kcl_shomate_coeffs);
auto sLiCl = make_shomate_species("LiCl(L)", "Li:1 Cl:1", licl_shomate_coeffs);
p.addSpecies(sKCl);
@ -491,7 +483,6 @@ TEST(MargulesVPSSTP, fromScratch)
TEST(LatticeSolidPhase, fromScratch)
{
auto base = make_shared<StoichSubstance>();
base->addUndefinedElements();
base->setName("Li7Si3(S)");
base->setDensity(1390.0);
auto sLi7Si3 = make_shomate2_species("Li7Si3(S)", "Li:7 Si:3", li7si3_shomate_coeffs);
@ -499,7 +490,6 @@ TEST(LatticeSolidPhase, fromScratch)
base->initThermo();
auto interstital = make_shared<LatticePhase>();
interstital->addUndefinedElements();
interstital->setName("Li7Si3_Interstitial");
auto sLii = make_const_cp_species("Li(i)", "Li:1", 298.15, 0, 2e4, 2e4);
auto sVac = make_const_cp_species("V(i)", "", 298.15, 8.98e4, 0, 0);
@ -511,7 +501,6 @@ TEST(LatticeSolidPhase, fromScratch)
interstital->setMoleFractionsByName("Li(i):0.01 V(i):0.99");
LatticeSolidPhase p;
p.addUndefinedElements();
p.addLattice(base);
p.addLattice(interstital);
p.setLatticeStoichiometry(parseCompString("Li7Si3(S):1.0 Li7Si3_Interstitial:1.0"));
@ -537,7 +526,6 @@ TEST(IdealSolidSolnPhase, fromScratch)
{
// Regression test based fictitious XML input file
IdealSolidSolnPhase p;
p.addUndefinedElements();
auto sp1 = make_species("sp1", "C:2, H:2", o2_nasa_coeffs);
sp1->extra["molar_volume"] = 1.5;
auto sp2 = make_species("sp2", "C:1", h2o_nasa_coeffs);
@ -589,7 +577,6 @@ TEST(HMWSoln, fromScratch)
{
// Regression test based on HMW_test_3
HMWSoln p;
p.addUndefinedElements();
auto sH2O = make_species("H2O(l)", "H:2, O:1", h2oliq_nasa_coeffs);
auto sCl = make_species("Cl-", "Cl:1, E:1", 0.0,
298.15, -52.8716, 333.15, -52.8716, 1e5);
@ -647,7 +634,6 @@ TEST(HMWSoln, fromScratch)
TEST(HMWSoln, fromScratch_HKFT)
{
HMWSoln p;
p.addUndefinedElements();
auto sH2O = make_species("H2O(l)", "H:2, O:1", h2oliq_nasa_coeffs);
auto sNa = make_species("Na+", "Na:1, E:-1", 0.0,
298.15, -125.5213, 333.15, -125.5213, 1e5);
@ -724,7 +710,6 @@ TEST(PDSS_SSVol, fromScratch)
{
// Regression test based on comparison with using XML input file
IdealSolnGasVPSS p;
p.addUndefinedElements();
double coeffs[] = {700.0, 26.3072, 30.4657, -69.1692, 44.1951, 0.0776,
-6.0337, 59.8106, 22.6832, 10.476, -6.5428, 1.3255, 0.8783, -2.0426,
62.8859};