Removed deprecated 'GasTransportData' struct
Simplified implementation of TransportFactory::getTransportData, and removed data members of MixTransport and MultiTransport that were only used to fill in the GasTransportData structure.
This commit is contained in:
Ray Speth
parent
cfe5824a7d
commit
8611f43eb0
6 changed files with 65 additions and 326 deletions
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@ -216,16 +216,6 @@ public:
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friend class TransportFactory;
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//! Return a structure containing all of the pertinent parameters about a species that was
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//! used to construct the Transport properties in this object.
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/*!
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* @param kspec Species number to obtain the properties from.
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*
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* @return GasTransportData returned structure.
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* @deprecated
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*/
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DEPRECATED(struct GasTransportData getGasTransportData(int kspec) const);
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private:
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//! Calculate the pressure from the ideal gas law
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@ -271,68 +261,6 @@ private:
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//! Update boolean for the mixture rule for the mixture thermal conductivity
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bool m_condmix_ok;
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//! Lennard-Jones well-depth of the species in the current phase
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/*!
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* Not used in this routine -> just a passthrough
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*
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* length is the number of species in the phase
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* Units are Joules (Note this is not Joules/kmol) (note, no kmol -> this is a per molecule amount)
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*/
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vector_fp m_eps;
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//! hard-sphere diameter for (i,j) collision
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/*!
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* Not used in this routine -> just a passthrough
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*
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* diam(i,j) = 0.5*(tr.sigma[i] + tr.sigma[j]);
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* Units are m (note, no kmol -> this is a per molecule amount)
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*
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* Length nsp * nsp. This is a symmetric matrix.
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*/
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DenseMatrix m_diam;
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//! The effective dipole moment for (i,j) collisions
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/*!
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* tr.dipoleMoment has units of Debye's. A Debye is 10-18 cm3/2 erg1/2
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*
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* Not used in this routine -> just a passthrough
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*
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* tr.dipole(i,i) = 1.e-25 * SqrtTen * trdat.dipoleMoment;
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* tr.dipole(i,j) = sqrt(tr.dipole(i,i)*tr.dipole(j,j));
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* Units are in Debye (note, no kmol -> this is a per molecule amount)
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*
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* Length nsp. We store only the diagonal component here.
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*/
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vector_fp m_dipoleDiag;
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//! Polarizability of each species in the phase
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/*!
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* Not used in this routine -> just a passthrough
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*
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* Length = nsp
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* Units = m^3
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*/
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vector_fp m_alpha;
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//! Dimensionless rotational heat capacity of the species in the current phase
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/*!
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* Not used in this routine -> just a passthrough
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*
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* These values are 0, 1 and 1.5 for single-molecule, linear, and nonlinear species respectively
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* length is the number of species in the phase
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* units are dimensionless (Cr / R)
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*/
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vector_fp m_crot;
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//! Rotational relaxation number for the species in the current phase
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/*!
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* Not used in this routine -> just a passthrough
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*
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* length is the number of species in the phase
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* units are dimensionless
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*/
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vector_fp m_zrot;
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//! Debug flag - turns on more printing
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bool m_debug;
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};
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@ -141,14 +141,6 @@ public:
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friend class TransportFactory;
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//! Return a structure containing all of the pertinent parameters
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//! about a species that was used to construct the Transport properties in this object
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/*!
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* @param k Species index
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* @deprecated
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*/
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DEPRECATED(struct GasTransportData getGasTransportData(int k));
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protected:
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//! Update basic temperature-dependent quantities if the temperature has changed.
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@ -191,8 +183,6 @@ private:
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vector_fp m_crot;
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vector_fp m_cinternal;
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vector_fp m_eps;
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vector_fp m_alpha;
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vector_fp m_dipoleDiag;
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vector_fp m_sqrt_eps_k;
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DenseMatrix m_log_eps_k;
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@ -247,8 +237,6 @@ private:
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}
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void solveLMatrixEquation();
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DenseMatrix m_epsilon;
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DenseMatrix m_diam;
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DenseMatrix incl;
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bool m_debug;
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};
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@ -25,69 +25,13 @@
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//======================================================================================================================
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namespace Cantera
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{
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//====================================================================================================================
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//! Struct to hold data read from a transport property database file for gas-phase species
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struct GasTransportData {
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//! Default constructor
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GasTransportData() :
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speciesName("-"),
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geometry(-1),
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wellDepth(-1.0),
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diameter(-1.0),
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dipoleMoment(-1.0),
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polarizability(-1.0),
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rotRelaxNumber(-1.0) {
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}
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//! gas phase species name
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std::string speciesName;
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//! Geometry of the molecule
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/*!
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* 0 - single atom
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* 1 - linear atom
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* 2 - non-linear geom
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*/
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int geometry;
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//! well-depth parameter
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/*!
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* units - temperature (CHECK)
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*/
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doublereal wellDepth;
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//! Lennard-Jones diameter of the molecule
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/*!
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* units - Angstroms
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*/
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doublereal diameter;
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//! dipole Moment of the molecule
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/*!
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* units = Debye (a debye is 10-18 cm3/2 erg1/2)
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*/
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doublereal dipoleMoment;
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//! Polarizability of the molecule
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/*!
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* units = A**3
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*/
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doublereal polarizability;
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//! Rotational relaxation number
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/*!
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* Number of collisions it takes to equilibrate the rotational dofs with the temperature
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*/
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doublereal rotRelaxNumber;
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};
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//====================================================================================================================
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// forward references
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class MMCollisionInt;
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class GasTransportParams;
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class LiquidTransportParams;
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class XML_Node;
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//====================================================================================================================
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//! The purpose of the TransportFactory class is to create new instances of
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//! 'transport managers', which are classes that provide transport
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//! properties and which are derived from the base class, %Transport.
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@ -256,7 +200,6 @@ private:
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XML_Node& log, const std::vector<std::string>& names,
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GasTransportParams& tr);
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//! Read transport property data from a file for a list of species that comprise
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//! the phase.
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/*!
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@ -33,12 +33,6 @@ MixTransport::MixTransport() :
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m_lambda(0.0),
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m_spcond_ok(false),
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m_condmix_ok(false),
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m_eps(0),
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m_diam(0, 0),
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m_dipoleDiag(0),
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m_alpha(0),
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m_crot(0),
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m_zrot(0),
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m_debug(false)
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{
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}
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@ -50,12 +44,6 @@ MixTransport::MixTransport(const MixTransport& right) :
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m_lambda(0.0),
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m_spcond_ok(false),
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m_condmix_ok(false),
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m_eps(0),
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m_diam(0, 0),
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m_dipoleDiag(0),
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m_alpha(0),
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m_crot(0),
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m_zrot(0),
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m_debug(false)
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{
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*this = right;
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@ -80,12 +68,6 @@ MixTransport& MixTransport::operator=(const MixTransport& right)
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m_lambda = right.m_lambda;
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m_spcond_ok = right.m_spcond_ok;
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m_condmix_ok = right.m_condmix_ok;
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m_eps = right.m_eps;
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m_diam = right.m_diam;
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m_dipoleDiag = right.m_dipoleDiag;
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m_alpha = right.m_alpha;
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m_crot = right.m_crot;
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m_zrot = right.m_zrot;
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m_debug = right.m_debug;
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return *this;
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@ -114,16 +96,6 @@ bool MixTransport::initGas(GasTransportParams& tr)
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// copy polynomials and parameters into local storage
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m_condcoeffs = tr.condcoeffs;
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m_zrot = tr.zrot;
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m_crot = tr.crot;
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m_diam = tr.diam;
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m_eps = tr.eps;
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m_alpha = tr.alpha;
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m_dipoleDiag.resize(m_nsp);
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for (size_t i = 0; i < m_nsp; i++) {
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m_dipoleDiag[i] = tr.dipole(i,i);
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}
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m_cond.resize(m_nsp);
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// set flags all false
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@ -314,29 +286,4 @@ void MixTransport::updateCond_T()
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m_condmix_ok = false;
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}
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//====================================================================================================================
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/*
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* This function returns a Transport data object for a given species.
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*
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*/
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struct GasTransportData MixTransport::getGasTransportData(int kSpecies) const {
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struct GasTransportData td;
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td.speciesName = m_thermo->speciesName(kSpecies);
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td.geometry = 2;
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if (m_crot[kSpecies] == 0.0) {
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td.geometry = 0;
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} else if (m_crot[kSpecies] == 1.0) {
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td.geometry = 1;
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}
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td.wellDepth = m_eps[kSpecies] / Boltzmann;
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td.dipoleMoment = m_dipoleDiag[kSpecies] * 1.0E25 / SqrtTen;
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td.diameter = m_diam(kSpecies, kSpecies) * 1.0E10;
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td.polarizability = m_alpha[kSpecies] * 1.0E30;
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td.rotRelaxNumber = m_zrot[kSpecies];
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return td;
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}
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//====================================================================================================================
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}
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@ -73,14 +73,7 @@ bool MultiTransport::initGas(GasTransportParams& tr)
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m_om22_poly = tr.omega22_poly;
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m_zrot = tr.zrot;
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m_crot = tr.crot;
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m_epsilon = tr.epsilon;
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m_diam = tr.diam;
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m_eps = tr.eps;
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m_alpha = tr.alpha;
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m_dipoleDiag.resize(m_nsp);
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for (size_t i = 0; i < m_nsp; i++) {
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m_dipoleDiag[i] = tr.dipole(i,i);
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}
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// the L matrix
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m_Lmatrix.resize(3*m_nsp, 3*m_nsp);
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@ -660,29 +653,4 @@ void MultiTransport::updateThermal_T()
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m_thermal_tlast = m_thermo->temperature();
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}
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//====================================================================================================================
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/*
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* This function returns a Transport data object for a given species.
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*
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*/
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struct GasTransportData MultiTransport::
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getGasTransportData(int kSpecies) {
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struct GasTransportData td;
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td.speciesName = m_thermo->speciesName(kSpecies);
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td.geometry = 2;
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if (m_crot[kSpecies] == 0.0) {
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td.geometry = 0;
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} else if (m_crot[kSpecies] == 1.0) {
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td.geometry = 1;
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}
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td.wellDepth = m_eps[kSpecies] / Boltzmann;
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td.dipoleMoment = m_dipoleDiag[kSpecies] * 1.0E25 / SqrtTen;
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td.diameter = m_diam(kSpecies, kSpecies) * 1.0E10;
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td.polarizability = m_alpha[kSpecies] * 1.0E30;
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td.rotRelaxNumber = m_zrot[kSpecies];
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return td;
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}
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//====================================================================================================================
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}
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@ -791,119 +791,84 @@ void TransportFactory::fitCollisionIntegrals(ostream& logfile,
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void TransportFactory::getTransportData(const std::vector<const XML_Node*> &xspecies,
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XML_Node& log, const std::vector<std::string> &names, GasTransportParams& tr)
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{
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std::string name;
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int geom;
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std::map<std::string, GasTransportData> datatable;
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doublereal welldepth, diam, dipole, polar, rot;
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size_t nsp = xspecies.size();
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// read all entries in database into 'datatable' and check for
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// errors. Note that this procedure validates all entries, not
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// only those for the species listed in 'names'.
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std::string val, type;
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map<std::string, int> gindx;
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gindx["atom"] = 100;
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gindx["linear"] = 101;
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gindx["nonlinear"] = 102;
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int linenum = 0;
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for (size_t i = 0; i < nsp; i++) {
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const XML_Node& sp = *xspecies[i];
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name = sp["name"];
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// std::cout << "Processing node for " << name << std::endl;
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// put in a try block so that species with no 'transport'
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// child are skipped, instead of throwing an exception.
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try {
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XML_Node& tr = sp.child("transport");
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ctml::getString(tr, "geometry", val, type);
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geom = gindx[val] - 100;
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map<std::string, doublereal> fv;
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welldepth = ctml::getFloat(tr, "LJ_welldepth");
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diam = ctml::getFloat(tr, "LJ_diameter");
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dipole = ctml::getFloat(tr, "dipoleMoment");
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polar = ctml::getFloat(tr, "polarizability");
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rot = ctml::getFloat(tr, "rotRelax");
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GasTransportData data;
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data.speciesName = name;
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data.geometry = geom;
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if (welldepth >= 0.0) {
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data.wellDepth = welldepth;
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} else throw TransportDBError(linenum,
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"negative well depth");
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if (diam > 0.0) {
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data.diameter = diam;
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} else throw TransportDBError(linenum,
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"negative or zero diameter");
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if (dipole >= 0.0) {
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data.dipoleMoment = dipole;
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} else throw TransportDBError(linenum,
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"negative dipole moment");
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if (polar >= 0.0) {
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data.polarizability = polar;
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} else throw TransportDBError(linenum,
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"negative polarizability");
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if (rot >= 0.0) {
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data.rotRelaxNumber = rot;
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} else throw TransportDBError(linenum,
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"negative rotation relaxation number");
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datatable[name] = data;
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} catch (CanteraError& err) {
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err.save();
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}
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std::map<std::string, size_t> speciesIndices;
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for (size_t i = 0; i < names.size(); i++) {
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speciesIndices[names[i]] = i;
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}
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for (size_t i = 0; i < tr.nsp_; i++) {
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for (size_t i = 0; i < xspecies.size(); i++) {
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const XML_Node& sp = *xspecies[i];
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GasTransportData& trdat = datatable[names[i]];
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// 'datatable' returns a default TransportData object if
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// the species name is not one in the transport database.
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// This can be detected by examining 'geometry'.
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if (trdat.geometry < 0) {
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throw TransportDBError(0,"no transport data found for species "
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+ names[i]);
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// Find the index for this species in 'names'
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std::map<std::string, size_t>::const_iterator iter =
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speciesIndices.find(sp["name"]);
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size_t j;
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if (iter != speciesIndices.end()) {
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j = iter->second;
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} else {
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// Don't need transport data for this species
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continue;
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}
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XML_Node& node = sp.child("transport");
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// parameters are converted to SI units before storing
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// rotational heat capacity / R
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switch (trdat.geometry) {
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case 0:
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tr.crot[i] = 0.0; // monatomic
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break;
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case 1:
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tr.crot[i] = 1.0; // linear
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break;
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default:
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tr.crot[i] = 1.5; // nonlinear
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}
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tr.dipole(i,i) = 1.e-25 * SqrtTen * trdat.dipoleMoment;
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if (trdat.dipoleMoment > 0.0) {
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tr.polar[i] = true;
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// Molecular geometry; rotational heat capacity / R
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std::string geom, type;
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ctml::getString(node, "geometry", geom, type);
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if (geom == "atom") {
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tr.crot[j] = 0.0;
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} else if (geom == "linear") {
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tr.crot[j] = 1.0;
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} else if (geom == "nonlinear") {
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tr.crot[j] = 1.5;
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} else {
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tr.polar[i] = false;
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throw TransportDBError(i, "invalid geometry");
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}
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// A^3 -> m^3
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tr.alpha[i] = 1.e-30 * trdat.polarizability;
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// Well-depth parameter in Kelvin (converted to Joules)
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double welldepth = ctml::getFloat(node, "LJ_welldepth");
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if (welldepth >= 0.0) {
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tr.eps[j] = Boltzmann * welldepth;
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} else {
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throw TransportDBError(i, "negative well depth");
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}
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tr.sigma[i] = 1.e-10 * trdat.diameter;
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// Lennard-Jones diameter of the molecule, given in Angstroms.
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||||
double diam = ctml::getFloat(node, "LJ_diameter");
|
||||
if (diam > 0.0) {
|
||||
tr.sigma[j] = 1.e-10 * diam; // A -> m
|
||||
} else {
|
||||
throw TransportDBError(i, "negative or zero diameter");
|
||||
}
|
||||
|
||||
tr.eps[i] = Boltzmann * trdat.wellDepth;
|
||||
tr.zrot[i] = std::max(1.0, trdat.rotRelaxNumber);
|
||||
// Dipole moment of the molecule.
|
||||
// Given in Debye (a debye is 10-18 cm3/2 erg1/2)
|
||||
double dipole = ctml::getFloat(node, "dipoleMoment");
|
||||
if (dipole >= 0.0) {
|
||||
tr.dipole(j,j) = 1.e-25 * SqrtTen * dipole;
|
||||
tr.polar[j] = (dipole > 0.0);
|
||||
} else {
|
||||
throw TransportDBError(i, "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 TransportDBError(i, "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 TransportDBError(i, "negative rotation relaxation number");
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue