141 lines
4.5 KiB
C++
141 lines
4.5 KiB
C++
//! @file TransportData.cpp
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#include "cantera/transport/TransportData.h"
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#include "cantera/thermo/Species.h"
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#include "cantera/base/ctexceptions.h"
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#include "cantera/base/stringUtils.h"
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#include "cantera/base/ctml.h"
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namespace Cantera
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{
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GasTransportData::GasTransportData()
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: diameter(0.0)
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, well_depth(0.0)
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, dipole(0.0)
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, polarizability(0.0)
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, rotational_relaxation(0.0)
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, acentric_factor(0.0)
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{
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}
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GasTransportData::GasTransportData(
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const std::string& geometry_,
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double diameter_, double well_depth_, double dipole_,
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double polarizability_, double rot_relax, double acentric)
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: geometry(geometry_)
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, diameter(diameter_)
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, well_depth(well_depth_)
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, dipole(dipole_)
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, polarizability(polarizability_)
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, rotational_relaxation(rot_relax)
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, acentric_factor(acentric)
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{
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}
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void GasTransportData::setCustomaryUnits(
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const std::string& geometry_,
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double diameter_, double well_depth_, double dipole_,
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double polarizability_, double rot_relax, double acentric)
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{
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geometry = geometry_;
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diameter = 1e-10 * diameter_; // convert from Angstroms to m
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well_depth = Boltzmann * well_depth_; // convert from K to J
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dipole = 1e-21 / lightSpeed * dipole_; // convert from Debye to Coulomb-m
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polarizability = 1e-30 * polarizability_; // convert from Angstroms^3 to m^3
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rotational_relaxation = rot_relax; // pure number
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acentric_factor = acentric; // dimensionless
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}
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void GasTransportData::validate(const Species& sp)
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{
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double nAtoms = 0;
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for (const auto& elem : sp.composition) {
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nAtoms += elem.second;
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}
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if (geometry == "atom") {
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if (nAtoms != 1) {
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throw CanteraError("GasTransportData::validate",
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"invalid geometry for species '{}'. 'atom' specified, but "
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"species contains multiple atoms.", sp.name);
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}
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} else if (geometry == "linear") {
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if (nAtoms == 1) {
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throw CanteraError("GasTransportData::validate",
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"invalid geometry for species '{}'. 'linear' specified, but "
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"species only contains one atom.", sp.name);
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}
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} else if (geometry == "nonlinear") {
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if (nAtoms < 3) {
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throw CanteraError("GasTransportData::validate",
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"invalid geometry for species '{}'. 'nonlinear' specified, but "
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"species only contains {} atoms.", sp.name, nAtoms);
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}
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} else {
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throw CanteraError("GasTransportData::validate",
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"invalid geometry for species '{}': '{}'.", sp.name, geometry);
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}
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if (well_depth < 0.0) {
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throw CanteraError("GasTransportData::validate",
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"negative well depth for species '{}'.", sp.name);
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}
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if (diameter <= 0.0) {
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throw CanteraError("GasTransportData::validate",
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"negative or zero diameter for species '{}'.", sp.name);
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}
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if (dipole < 0.0) {
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throw CanteraError("GasTransportData::validate",
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"negative dipole moment for species '{}'.", sp.name);
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}
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if (polarizability < 0.0) {
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throw CanteraError("GasTransportData::validate",
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"negative polarizability for species '{}'.", sp.name);
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}
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if (rotational_relaxation < 0.0) {
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throw CanteraError("GasTransportData::validate",
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"negative rotation relaxation number for species '{}'.", sp.name);
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}
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}
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void setupGasTransportData(GasTransportData& tr, const XML_Node& tr_node)
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{
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std::string geometry, dummy;
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getString(tr_node, "geometry", geometry, dummy);
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double diam = getFloat(tr_node, "LJ_diameter");
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double welldepth = getFloat(tr_node, "LJ_welldepth");
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double dipole = 0.0;
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getOptionalFloat(tr_node, "dipoleMoment", dipole);
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double polar = 0.0;
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getOptionalFloat(tr_node, "polarizability", polar);
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double rot = 0.0;
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getOptionalFloat(tr_node, "rotRelax", rot);
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double acentric = 0.0;
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getOptionalFloat(tr_node, "acentric_factor", acentric);
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tr.setCustomaryUnits(geometry, diam, welldepth, dipole, polar,
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rot, acentric);
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}
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shared_ptr<TransportData> newTransportData(const XML_Node& transport_node)
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{
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std::string model = transport_node["model"];
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if (model == "gas_transport") {
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auto tr = make_shared<GasTransportData>();
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setupGasTransportData(*tr, transport_node);
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return tr;
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} else {
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// Transport model not handled here
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return make_shared<TransportData>();
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}
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}
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}
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