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[Transport] Use gas transport data from Species objects

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This makes initialization of GasTransport objectsindependent of the XML input
format.
This commit is contained in:
Ray Speth 2015-01-08 23:36:26 +00:00
parent 2a50dc50f7
commit 94d924e32d
2 changed files with 24 additions and 126 deletions
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14
include/cantera/transport/GasTransport.h
View file

@ -164,8 +164,6 @@ protected:
* Uses polynomial fits to Monchick & Mason collision integrals. Store them
* in tr.
*
* @param transport_database Reference to a vector of pointers containing
* the transport database for each species
* @param thermo Pointer to the ThermoPhase object
* @param mode Mode -> Either it's CK_Mode, chemkin compatibility
* mode, or it is not We usually run with chemkin
@ -174,8 +172,7 @@ protected:
* @param tr GasTransportParams structure to be filled up with
* information
*/
void setupMM(const std::vector<const XML_Node*> &transport_database,
thermo_t* thermo, int mode, int log_level,
void setupMM(thermo_t* thermo, int mode, int log_level,
GasTransportParams& tr);
//! Read the transport database
@ -186,18 +183,11 @@ protected:
* 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
* @param tr Output object containing the transport parameters for
* the species listed in names (in the order of their
* listing in names).
*/
void getTransportData(const ThermoPhase& thermo,
const std::vector<const XML_Node*> &xspecies,
XML_Node& log, const std::vector<std::string>& names,
GasTransportParams& tr);
void getTransportData(const ThermoPhase& thermo, GasTransportParams& tr);
//! Corrections for polar-nonpolar binary diffusion coefficients
/*!

136
src/transport/GasTransport.cpp
View file

@ -2,9 +2,9 @@
#include "cantera/transport/GasTransport.h"
#include "cantera/transport/TransportParams.h"
#include "MMCollisionInt.h"
#include "cantera/base/ctml.h"
#include "cantera/base/stringUtils.h"
#include "cantera/numerics/polyfit.h"
#include "cantera/transport/TransportData.h"
namespace Cantera
{
@ -390,13 +390,13 @@ void GasTransport::init(thermo_t* thermo, int mode, int log_level)
m_verbose = 0;
}
// set up Monchick and Mason collision integrals
setupMM(thermo->speciesData(), thermo, mode, log_level, trParam);
setupMM(thermo, mode, log_level, trParam);
// do model-specific initialization
initGas(trParam);
}
void GasTransport::setupMM(const std::vector<const XML_Node*> &transport_database,
thermo_t* thermo, int mode, int log_level, GasTransportParams& tr)
void GasTransport::setupMM(thermo_t* thermo, int mode, int log_level,
GasTransportParams& tr)
{
// constant mixture attributes
tr.thermo = thermo;
@ -426,8 +426,7 @@ void GasTransport::setupMM(const std::vector<const XML_Node*> &transport_databas
tr.eps.resize(nsp);
tr.w_ac.resize(nsp);
XML_Node root, log;
getTransportData(*thermo, transport_database, log, tr.thermo->speciesNames(), tr);
getTransportData(*thermo, tr);
for (size_t i = 0; i < nsp; i++) {
tr.poly[i].resize(nsp);
@ -501,118 +500,27 @@ void GasTransport::setupMM(const std::vector<const XML_Node*> &transport_databas
}
void GasTransport::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;
for (size_t i = 0; i < names.size(); i++) {
speciesIndices[names[i]] = i;
}
for (size_t i = 0; i < xspecies.size(); i++) {
const XML_Node& sp = *xspecies[i];
// Find the index for this species in 'names'
size_t j = getValue(speciesIndices, sp["name"], npos);
if (j == npos) {
// Don't need transport data for this species
continue;
for (size_t k = 0; k < thermo.nSpecies(); k++) {
const Species& s = thermo.species(thermo.speciesName(k));
const GasTransportData& sptran =
dynamic_cast<GasTransportData&>(*s.transport.get());
if (sptran.geometry == "atom") {
tr.crot[k] = 0.0;
} else if (sptran.geometry == "linear") {
tr.crot[k] = 1.0;
} else if (sptran.geometry == "nonlinear") {
tr.crot[k] = 1.5;
}
XML_Node& node = sp.child("transport");
// 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 CanteraError("GasTransport::getTransportData",
"invalid geometry. 'atom' specified,"
" but species contains multiple atoms.");
}
tr.crot[j] = 0.0;
} else if (geom == "linear") {
if (nAtoms == 1) {
throw CanteraError("GasTransport::getTransportData",
"invalid geometry. 'linear' specified,"
" but species only contains one atom.");
}
tr.crot[j] = 1.0;
} else if (geom == "nonlinear") {
if (nAtoms < 3) {
throw CanteraError("GasTransport::getTransportData",
"invalid geometry. 'nonlinear' specified,"
" but species only contains " + fp2str(nAtoms) + " atoms.");
}
tr.crot[j] = 1.5;
} else {
throw CanteraError("GasTransport::getTransportData",
"invalid geometry");
}
// Pitzer's acentric factor:
double acentric;
ctml::getOptionalFloat(node, "acentric_factor", acentric);
if (acentric) {
tr.w_ac[j] = acentric;
}
// Well-depth parameter in Kelvin (converted to Joules)
double welldepth = ctml::getFloat(node, "LJ_welldepth");
if (welldepth >= 0.0) {
tr.eps[j] = Boltzmann * welldepth;
} else {
throw CanteraError("GasTransport::getTransportData",
"negative well depth");
}
// Lennard-Jones diameter of the molecule, given in Angstroms.
double diam = ctml::getFloat(node, "LJ_diameter");
if (diam > 0.0) {
tr.sigma[j] = 1.e-10 * diam; // A -> m
} else {
throw CanteraError("GasTransport::getTransportData",
"negative or zero diameter");
}
// Dipole moment of the molecule.
// Given in Debye (a Debye is 1e-18 statC-m or 3.3356e-30 C-m)
double dipole = ctml::getFloat(node, "dipoleMoment");
if (dipole >= 0.0) {
tr.dipole(j,j) = 1e-21 / lightSpeed * dipole;
tr.polar[j] = (dipole > 0.0);
} else {
throw CanteraError("GasTransport::getTransportData",
"negative dipole moment");
}
// Polarizability of the molecule, given in cubic Angstroms.
double polar = ctml::getFloat(node, "polarizability");
if (polar >= 0.0) {
tr.alpha[j] = 1.e-30 * polar; // A^3 -> m^3
} else {
throw CanteraError("GasTransport::getTransportData",
"negative polarizability");
}
// Rotational relaxation number. (Number of collisions it takes to
// equilibrate the rotational dofs with the temperature)
double rot = ctml::getFloat(node, "rotRelax");
if (rot >= 0.0) {
tr.zrot[j] = std::max(1.0, rot);
} else {
throw CanteraError("GasTransport::getTransportData",
"negative rotation relaxation number");
}
tr.sigma[k] = sptran.diameter;
tr.eps[k] = sptran.well_depth;
tr.dipole(k,k) = sptran.dipole;
tr.polar[k] = (sptran.dipole > 0);
tr.alpha[k] = sptran.polarizability;
tr.zrot[k] = sptran.rotational_relaxation;
tr.w_ac[k] = sptran.acentric_factor;
}
}