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[Transport] Fix transport geometry flag check for charged species

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Electrons should not be counted when determining the number of atoms in a
molecule and the corresponding allowable molecular geometries.
This commit is contained in:
Ray Speth 2016-12-16 14:22:18 -05:00
parent b20c0c6699
commit 2284bc9186
2 changed files with 34 additions and 15 deletions
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39
interfaces/cython/cantera/test/test_transport.py
View file

@ -2,6 +2,7 @@ import numpy as np
import cantera as ct
from . import utilities
import copy
class TestTransport(utilities.CanteraTest):
@ -93,8 +94,8 @@ class TestTransportGeometryFlags(utilities.CanteraTest):
units(length="cm", time="s", quantity="mol", act_energy="cal/mol")
ideal_gas(name="test",
elements="O H",
species="H2 H H2O",
elements="O H E",
species="H2 H H2O OHp E",
initial_state=state(temperature=300.0, pressure=OneAtm),
transport='Mix'
)
@ -121,19 +122,35 @@ species(name="H2O",
geom="{H2O}",
diam=2.60, well_depth=572.40, dipole=1.84, rot_relax=4.00)
)
species(name="OHp",
atoms=" H:1 O:1 E:-1",
thermo=const_cp(t0=1000, h0=51.7, s0=19.5, cp0=8.41),
transport=gas_transport(
geom="{OHp}",
diam=2.60, well_depth=572.40, dipole=1.84, rot_relax=4.00)
)
species(name="E",
atoms=" E:1 ",
thermo=const_cp(t0=1000, h0=0, s0=0, cp0=0),
transport=gas_transport(
geom="{E}", diam=0.01, well_depth=1.00)
)
"""
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'}]
good = {'H':'atom', 'H2':'linear', 'H2O':'nonlinear', 'OHp':'linear',
'E':'atom'}
ct.Solution(source=self.phase_data.format(**good))
bad = [{'H':'linear'}, {'H':'nonlinear'}, {'H2':'atom'},
{'H2':'nonlinear'}, {'H2O':'atom'}, {'OHp':'atom'},
{'OHp':'nonlinear'}, {'E':'linear'}]
for geoms in bad:
test = copy.copy(good)
test.update(geoms)
with self.assertRaises(ct.CanteraError):
ct.Solution(source=self.phase_data.format(**geoms))
ct.Solution(source=self.phase_data.format(**test))
class TestDustyGas(utilities.CanteraTest):

10
src/transport/TransportData.cpp
View file

@ -53,20 +53,22 @@ void GasTransportData::validate(const Species& sp)
{
double nAtoms = 0;
for (const auto& elem : sp.composition) {
nAtoms += elem.second;
if (!ba::iequals(elem.first, "E")) {
nAtoms += elem.second;
}
}
if (geometry == "atom") {
if (nAtoms != 1) {
if (nAtoms > 1) {
throw CanteraError("GasTransportData::validate",
"invalid geometry for species '{}'. 'atom' specified, but "
"species contains multiple atoms.", sp.name);
}
} else if (geometry == "linear") {
if (nAtoms == 1) {
if (nAtoms < 2) {
throw CanteraError("GasTransportData::validate",
"invalid geometry for species '{}'. 'linear' specified, but "
"species only contains one atom.", sp.name);
"species does not contain multiple atoms.", sp.name);
}
} else if (geometry == "nonlinear") {
if (nAtoms < 3) {