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Check for non-existent species in setMass/MoleFractionsByName

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This commit is contained in:
Ray Speth 2015-06-23 18:43:01 -04:00
parent c4bb938b1b
commit 140da430c0
2 changed files with 20 additions and 8 deletions
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2
interfaces/cython/cantera/test/test_thermo.py
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@ -161,9 +161,7 @@ class TestThermoPhase(utilities.CanteraTest):
with self.assertRaises(ValueError):
self.phase.set_unnormalized_mass_fractions([1,2,3])
@unittest.expectedFailure
def test_setCompositionDict_bad1(self):
# Non-existent species should raise an exception
with self.assertRaises(Exception):
self.phase.X = {'H2':1.0, 'HCl':3.0}

26
src/thermo/Phase.cpp
View file

@ -376,15 +376,22 @@ void Phase::setMoleFractions_NoNorm(const doublereal* const x)
void Phase::setMoleFractionsByName(const compositionMap& xMap)
{
vector_fp mf(m_kk, 0.0);
for (size_t k = 0; k < m_kk; k++) {
mf[k] = std::max(getValue(xMap, speciesName(k), 0.0), 0.0);
for (compositionMap::const_iterator iter = xMap.begin();
iter != xMap.end();
++iter) {
try {
mf[getValue(m_speciesIndices, iter->first)] = iter->second;
} catch (std::out_of_range&) {
throw CanteraError("Phase::setMoleFractionsByName",
"Unknown species '" + iter->first + "'");
}
}
setMoleFractions(&mf[0]);
}
void Phase::setMoleFractionsByName(const std::string& x)
{
setMoleFractionsByName(parseCompString(x, speciesNames()));
setMoleFractionsByName(parseCompString(x));
}
void Phase::setMassFractions(const doublereal* const y)
@ -415,15 +422,22 @@ void Phase::setMassFractions_NoNorm(const doublereal* const y)
void Phase::setMassFractionsByName(const compositionMap& yMap)
{
vector_fp mf(m_kk, 0.0);
for (size_t k = 0; k < m_kk; k++) {
mf[k] = std::max(getValue(yMap, speciesName(k), 0.0), 0.0);
for (compositionMap::const_iterator iter = yMap.begin();
iter != yMap.end();
++iter) {
try {
mf[getValue(m_speciesIndices, iter->first)] = iter->second;
} catch (std::out_of_range&) {
throw CanteraError("Phase::setMassFractionsByName",
"Unknown species '" + iter->first + "'");
}
}
setMassFractions(&mf[0]);
}
void Phase::setMassFractionsByName(const std::string& y)
{
setMassFractionsByName(parseCompString(y, speciesNames()));
setMassFractionsByName(parseCompString(y));
}
void Phase::setState_TRX(doublereal t, doublereal dens, const doublereal* x)