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[Transport] Remove 'name' variable from TransportData

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This was used only for validation error messages, but in that case we can just
use the Species object which is available during validation.
This commit is contained in:
Ray Speth 2015-04-17 19:04:58 -04:00
parent 7d170a9989
commit aee6cc14ac
4 changed files with 22 additions and 33 deletions
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12
include/cantera/transport/TransportData.h
View file

@ -15,13 +15,9 @@ class TransportData
{
public:
TransportData() {}
explicit TransportData(const std::string& name);
virtual ~TransportData() {}
virtual void validate(const Species& species) {}
//! The name of the species
std::string name;
};
//! Transport data for a single gas-phase species which can be used in
@ -31,16 +27,16 @@ class GasTransportData : public TransportData
public:
GasTransportData();
GasTransportData(const std::string& name, const std::string& geometry,
double diameter, double well_depth, double dipole=0.0,
GasTransportData(const std::string& geometry, double diameter,
double well_depth, double dipole=0.0,
double polarizability=0.0, double rot_relax=0.0,
double acentric=0.0);
//! Set the parameters using "customary" units: diameter in Angstroms, well
//! depth in Kelvin, dipole in Debye, and polarizability in Angstroms^3.
//! These are the units used in in CK-style input files.
void setCustomaryUnits(const std::string& name, const std::string& geometry,
double diameter, double well_depth, double dipole=0.0,
void setCustomaryUnits(const std::string& geometry, double diameter,
double well_depth, double dipole=0.0,
double polarizability=0.0, double rot_relax=0.0,
double acentric=0.0);

4
src/thermo/ThermoFactory.cpp
View file

@ -646,8 +646,8 @@ 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,
dipole, polar, rot, acentric);
gastran->setCustomaryUnits(geometry, diam, welldepth,
dipole, polar, rot, acentric);
sp->transport.reset(gastran);
gastran->validate(*sp);
}

33
src/transport/TransportData.cpp
View file

@ -8,11 +8,6 @@
namespace Cantera
{
TransportData::TransportData(const std::string& name_)
: name(name_)
{
}
GasTransportData::GasTransportData()
: diameter(0.0)
, well_depth(0.0)
@ -24,11 +19,10 @@ GasTransportData::GasTransportData()
}
GasTransportData::GasTransportData(
const std::string& name_, const std::string& geometry_,
const std::string& geometry_,
double diameter_, double well_depth_, double dipole_,
double polarizability_, double rot_relax, double acentric)
: TransportData(name_)
, geometry(geometry_)
: geometry(geometry_)
, diameter(diameter_)
, well_depth(well_depth_)
, dipole(dipole_)
@ -39,11 +33,10 @@ GasTransportData::GasTransportData(
}
void GasTransportData::setCustomaryUnits(
const std::string& name_, const std::string& geometry_,
const std::string& geometry_,
double diameter_, double well_depth_, double dipole_,
double polarizability_, double rot_relax, double acentric)
{
name = name_;
geometry = geometry_;
diameter = 1e-10 * diameter_; // convert from Angstroms to m
well_depth = Boltzmann * well_depth_; // convert from K to J
@ -65,51 +58,51 @@ void GasTransportData::validate(const Species& sp)
if (geometry == "atom") {
if (nAtoms != 1) {
throw CanteraError("GasTransportData::validate",
"invalid geometry for species '" + name + "'. 'atom' specified,"
" but species contains multiple atoms.");
"invalid geometry for species '" + sp.name + "'. 'atom' "
"specified, but species contains multiple atoms.");
}
} else if (geometry == "linear") {
if (nAtoms == 1) {
throw CanteraError("GasTransportData::validate",
"invalid geometry for species '" + name + "'. 'linear'"
"invalid geometry for species '" + sp.name + "'. 'linear'"
" specified, but species only contains one atom.");
}
} else if (geometry == "nonlinear") {
if (nAtoms < 3) {
throw CanteraError("GasTransportData::validate",
"invalid geometry for species '" + name + "'. 'nonlinear'"
"invalid geometry for species '" + sp.name + "'. 'nonlinear'"
" specified, but species only contains " + fp2str(nAtoms) +
" atoms.");
}
} else {
throw CanteraError("GasTransportData::validate",
"invalid geometry for species '" + name + "': '" +
"invalid geometry for species '" + sp.name + "': '" +
geometry + "'.");
}
if (well_depth < 0.0) {
throw CanteraError("GasTransportData::validate",
"negative well depth for species '" + name + "'.");
"negative well depth for species '" + sp.name + "'.");
}
if (diameter <= 0.0) {
throw CanteraError("GasTransportData::validate",
"negative or zero diameter for species '" + name + "'.");
"negative or zero diameter for species '" + sp.name + "'.");
}
if (dipole < 0.0) {
throw CanteraError("GasTransportData::validate",
"negative dipole moment for species '" + name + "'.");
"negative dipole moment for species '" + sp.name + "'.");
}
if (polarizability < 0.0) {
throw CanteraError("GasTransportData::validate",
"negative polarizability for species '" + name + "'.");
"negative polarizability for species '" + sp.name + "'.");
}
if (rotational_relaxation < 0.0) {
throw CanteraError("GasTransportData::validate",
"negative rotation relaxation number for species '" + name + "'");
"negative rotation relaxation number for species '" + sp.name + "'");
}
}

6
test/transport/transportFromScratch.cpp
View file

@ -29,9 +29,9 @@ public:
sO2->thermo.reset(new NasaPoly2(200, 3500, 101325, o2_nasa_coeffs));
sH2O->thermo.reset(new NasaPoly2(200, 3500, 101325, h2o_nasa_coeffs));
tH2->setCustomaryUnits("H2", "linear", 2.92, 38.0, 0.0, 0.79, 280.0);
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);
tH2->setCustomaryUnits("linear", 2.92, 38.0, 0.0, 0.79, 280.0);
tO2->setCustomaryUnits("linear", 3.46, 107.40, 0.0, 1.60, 3.80);
tH2O->setCustomaryUnits("nonlinear", 2.60, 572.4, 1.84, 0.0, 4.00);
sH2->transport = tH2;
sO2->transport = tO2;