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[Transport] Check for invalid 'geometry' flags

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For those cases where the number of atoms in a molecule precludes certain
geometries, check to make sure that that the geometry flag is set
appropriately.
This commit is contained in:
Ray Speth 2014-09-15 18:05:00 +00:00
parent 2fc09337c0
commit 1ea0122c15
3 changed files with 69 additions and 3 deletions
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3
include/cantera/transport/TransportFactory.h
View file

@ -174,6 +174,7 @@ private:
* instance of TransportParams containing the transport data for
* these species read from the file.
*
* @param thermo The phase with species corresponding to the transport data
* @param xspecies Vector of pointers to species XML_Node databases.
* @param log reference to an XML_Node that will contain the log (unused)
* @param names vector of species names that must be filled in with valid transport parameters
@ -181,7 +182,7 @@ private:
* for the species listed in names (in the order of their listing
* in names).
*/
void getTransportData(const std::vector<const XML_Node*> &xspecies,
void getTransportData(const ThermoPhase& thermo, const std::vector<const XML_Node*> &xspecies,
XML_Node& log, const std::vector<std::string>& names,
GasTransportParams& tr);

47
interfaces/cython/cantera/test/test_transport.py
View file

@ -43,6 +43,53 @@ class TestTransport(utilities.CanteraTest):
self.assertTrue(all(self.phase.multi_diff_coeffs.flat >= 0.0))
self.assertTrue(all(self.phase.thermal_diff_coeffs.flat != 0.0))
class TestTransportGeometryFlags(utilities.CanteraTest):
phase_data = """
units(length="cm", time="s", quantity="mol", act_energy="cal/mol")
ideal_gas(name="test",
elements="O H",
species="H2 H H2O",
initial_state=state(temperature=300.0, pressure=OneAtm),
transport='Mix'
)
species(name="H2",
atoms=" H:2 ",
thermo=const_cp(t0=1000, h0=51.7, s0=19.5, cp0=8.41),
transport=gas_transport(
geom="{H2}",
diam=2.92, well_depth=38.00, polar=0.79, rot_relax=280.00)
)
species(name="H",
atoms=" H:1 ",
thermo=const_cp(t0=1000, h0=51.7, s0=19.5, cp0=8.41),
transport=gas_transport(
geom="{H}",
diam=2.05, well_depth=145.00)
)
species(name="H2O",
atoms=" H:2 O:1 ",
thermo=const_cp(t0=1000, h0=51.7, s0=19.5, cp0=8.41),
transport=gas_transport(
geom="{H2O}",
diam=2.60, well_depth=572.40, dipole=1.84, rot_relax=4.00)
)
"""
def test_bad_geometry(self):
ct.Solution(source=self.phase_data.format(H='atom',
H2='linear',
H2O='nonlinear'))
bad = [{'H':'linear', 'H2':'linear', 'H2O':'nonlinear'},
{'H':'nonlinear', 'H2':'linear', 'H2O':'nonlinear'},
{'H':'atom', 'H2':'atom', 'H2O':'nonlinear'},
{'H':'atom', 'H2':'nonlinear', 'H2O':'nonlinear'},
{'H':'atom', 'H2':'linear', 'H2O':'atom'}]
for geoms in bad:
with self.assertRaises(RuntimeError):
ct.Solution(source=self.phase_data.format(**geoms))
class TestDustyGas(utilities.CanteraTest):
def setUp(self):

22
src/transport/TransportFactory.cpp
View file

@ -437,7 +437,7 @@ void TransportFactory::setupMM(const std::vector<const XML_Node*> &transport_dat
tr.w_ac.resize(nsp);
XML_Node root, log;
getTransportData(transport_database, log, tr.thermo->speciesNames(), tr);
getTransportData(*thermo, transport_database, log, tr.thermo->speciesNames(), tr);
for (size_t i = 0; i < nsp; i++) {
tr.poly[i].resize(nsp);
@ -687,7 +687,7 @@ void TransportFactory::fitCollisionIntegrals(GasTransportParams& tr,
}
}
void TransportFactory::getTransportData(const std::vector<const XML_Node*> &xspecies,
void TransportFactory::getTransportData(const ThermoPhase& thermo, const std::vector<const XML_Node*> &xspecies,
XML_Node& log, const std::vector<std::string> &names, GasTransportParams& tr)
{
std::map<std::string, size_t> speciesIndices;
@ -713,14 +713,32 @@ void TransportFactory::getTransportData(const std::vector<const XML_Node*> &xspe
// parameters are converted to SI units before storing
double nAtoms = 0;
size_t kSpec = thermo.speciesIndex(sp["name"]);
for (size_t m = 0; m < thermo.nElements(); m++) {
nAtoms += thermo.nAtoms(kSpec, m);
}
// Molecular geometry; rotational heat capacity / R
XML_Node* geomNode = ctml::getByTitle(node, "geometry");
std::string geom = (geomNode) ? geomNode->value() : "";
if (geom == "atom") {
if (nAtoms != 1) {
throw TransportDBError(i, "invalid geometry. 'atom' specified,"
" but species contains multiple atoms.");
}
tr.crot[j] = 0.0;
} else if (geom == "linear") {
if (nAtoms == 1) {
throw TransportDBError(i, "invalid geometry. 'linear' specified,"
" but species only contains one atom.");
}
tr.crot[j] = 1.0;
} else if (geom == "nonlinear") {
if (nAtoms < 3) {
throw TransportDBError(i, "invalid geometry. 'nonlinear' specified,"
" but species only contains " + fp2str(nAtoms) + " atoms.");
}
tr.crot[j] = 1.5;
} else {
throw TransportDBError(i, "invalid geometry");