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Changed the signature of LiquidTranInteraction::getMatrixTransProp(

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DenseMatrix &mat, doublereal* speciesValues = 0 ) so that now it takes
a reference to the matrix that needs to be filled, avoiding an extra
copy construction.

For vector and DenseMatrix resize operations, added 0.0 or 0 as
initialization value so that we don't have garbage in these.  This is
most relevant for vectors of pointers where we need NULL values to
test against.
This commit is contained in:
John Hewson 2010-01-12 00:42:50 +00:00
parent b41d72bf4c
commit 4b676b388c
3 changed files with 50 additions and 56 deletions
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50
Cantera/src/transport/LiquidTransport.cpp
View file

@ -195,15 +195,15 @@ namespace Cantera {
m_tmax = m_thermo->maxTemp(); m_tmax = m_thermo->maxTemp();
// make a local copy of the molecular weights // make a local copy of the molecular weights
m_mw.resize(m_nsp); m_mw.resize(m_nsp, 0.0);
copy(m_thermo->molecularWeights().begin(), copy(m_thermo->molecularWeights().begin(),
m_thermo->molecularWeights().end(), m_mw.begin()); m_thermo->molecularWeights().end(), m_mw.begin());
/* /*
* Get the input Viscosities * Get the input Viscosities
*/ */
m_viscSpecies.resize(m_nsp); m_viscSpecies.resize(m_nsp, 0.0);
m_viscTempDep_Ns.resize(m_nsp); m_viscTempDep_Ns.resize(m_nsp, 0);
//for each species, assign viscosity model and coefficients //for each species, assign viscosity model and coefficients
for (k = 0; k < m_nsp; k++) { for (k = 0; k < m_nsp; k++) {
Cantera::LiquidTransportData &ltd = tr.LTData[k]; Cantera::LiquidTransportData &ltd = tr.LTData[k];
@ -213,8 +213,8 @@ namespace Cantera {
/* /*
* Get the input Thermal Conductivities * Get the input Thermal Conductivities
*/ */
m_lambdaSpecies.resize(m_nsp); m_lambdaSpecies.resize(m_nsp, 0.0);
m_lambdaTempDep_Ns.resize(m_nsp); m_lambdaTempDep_Ns.resize(m_nsp, 0);
//for each species, assign thermal conductivity model //for each species, assign thermal conductivity model
for (k = 0; k < m_nsp; k++) { for (k = 0; k < m_nsp; k++) {
Cantera::LiquidTransportData &ltd = tr.LTData[k]; Cantera::LiquidTransportData &ltd = tr.LTData[k];
@ -224,8 +224,8 @@ namespace Cantera {
/* /*
* Get the input Hydrodynamic Radii * Get the input Hydrodynamic Radii
*/ */
m_hydrodynamic_radius.resize(m_nsp); m_hydrodynamic_radius.resize(m_nsp, 0.0);
m_radiusTempDep_Ns.resize(m_nsp); m_radiusTempDep_Ns.resize(m_nsp, 0);
//for each species, assign model for hydrodynamic radius //for each species, assign model for hydrodynamic radius
for (k = 0; k < m_nsp; k++) { for (k = 0; k < m_nsp; k++) {
Cantera::LiquidTransportData &ltd = tr.LTData[k]; Cantera::LiquidTransportData &ltd = tr.LTData[k];
@ -239,7 +239,7 @@ namespace Cantera {
* needed for the current model. This section may, therefore, * needed for the current model. This section may, therefore,
* be extraneous. * be extraneous.
*/ */
m_diffTempDep_Ns.resize(m_nsp); m_diffTempDep_Ns.resize(m_nsp, 0);
//for each species, assign viscosity model and coefficients //for each species, assign viscosity model and coefficients
for (k = 0; k < m_nsp; k++) { for (k = 0; k < m_nsp; k++) {
Cantera::LiquidTransportData &ltd = tr.LTData[k]; Cantera::LiquidTransportData &ltd = tr.LTData[k];
@ -267,25 +267,25 @@ namespace Cantera {
m_lambdaMixModel = tr.thermalCond; m_lambdaMixModel = tr.thermalCond;
//m_radiusMixModel = tr.hydroRadius; //m_radiusMixModel = tr.hydroRadius;
m_diffMixModel = tr.speciesDiffusivity; m_diffMixModel = tr.speciesDiffusivity;
m_bdiff.resize(m_nsp,m_nsp); m_bdiff.resize(m_nsp,m_nsp, 0.0);
//Don't really need to update this here. //Don't really need to update this here.
//It is updated in updateDiff_T() //It is updated in updateDiff_T()
m_bdiff = m_diffMixModel->getMatrixTransProp(); m_diffMixModel->getMatrixTransProp( m_bdiff );
m_mode = tr.mode_; m_mode = tr.mode_;
m_massfracs.resize(m_nsp); m_massfracs.resize(m_nsp, 0.0);
m_massfracs_tran.resize(m_nsp); m_massfracs_tran.resize(m_nsp, 0.0);
m_molefracs.resize(m_nsp); m_molefracs.resize(m_nsp, 0.0);
m_molefracs_tran.resize(m_nsp); m_molefracs_tran.resize(m_nsp, 0.0);
m_concentrations.resize(m_nsp); m_concentrations.resize(m_nsp, 0.0);
m_actCoeff.resize(m_nsp); m_actCoeff.resize(m_nsp, 0.0);
m_chargeSpecies.resize(m_nsp); m_chargeSpecies.resize(m_nsp, 0.0);
for ( int i = 0; i < m_nsp; i++ ) for ( int i = 0; i < m_nsp; i++ )
m_chargeSpecies[i] = m_thermo->charge( i ); m_chargeSpecies[i] = m_thermo->charge( i );
m_volume_spec.resize(m_nsp); m_volume_spec.resize(m_nsp, 0.0);
m_Grad_lnAC.resize(m_nsp); m_Grad_lnAC.resize(m_nsp, 0.0);
m_spwork.resize(m_nsp); m_spwork.resize(m_nsp, 0.0);
// resize the internal gradient variables // resize the internal gradient variables
m_Grad_X.resize(m_nDim * m_nsp, 0.0); m_Grad_X.resize(m_nDim * m_nsp, 0.0);
@ -293,8 +293,8 @@ namespace Cantera {
m_Grad_V.resize(m_nDim, 0.0); m_Grad_V.resize(m_nDim, 0.0);
m_Grad_mu.resize(m_nDim * m_nsp, 0.0); m_Grad_mu.resize(m_nDim * m_nsp, 0.0);
m_flux.resize(m_nsp, m_nDim); m_flux.resize(m_nsp, m_nDim, 0.0);
m_Vdiff.resize(m_nsp, m_nDim); m_Vdiff.resize(m_nsp, m_nDim, 0.0);
// set all flags to false // set all flags to false
@ -1082,7 +1082,7 @@ namespace Cantera {
//! wrt T using calls to the appropriate LTPspecies subclass //! wrt T using calls to the appropriate LTPspecies subclass
void LiquidTransport::updateDiff_T() { void LiquidTransport::updateDiff_T() {
m_bdiff = m_diffMixModel->getMatrixTransProp(); m_diffMixModel->getMatrixTransProp( m_bdiff );
m_diff_temp_ok = true; m_diff_temp_ok = true;
m_diff_mix_ok = false; m_diff_mix_ok = false;
} }
@ -1221,8 +1221,8 @@ namespace Cantera {
void LiquidTransport::stefan_maxwell_solve() { void LiquidTransport::stefan_maxwell_solve() {
int i, j, a; int i, j, a;
doublereal tmp; doublereal tmp;
m_B.resize(m_nsp, m_nDim); m_B.resize(m_nsp, m_nDim, 0.0);
m_A.resize(m_nsp, m_nsp); m_A.resize(m_nsp, m_nsp, 0.0);
//! grab a local copy of the molecular weights //! grab a local copy of the molecular weights
const vector_fp& M = m_thermo->molecularWeights(); const vector_fp& M = m_thermo->molecularWeights();

38
Cantera/src/transport/LiquidTransportParams.cpp
View file

@ -58,10 +58,10 @@ namespace Cantera {
m_thermo = thermo; m_thermo = thermo;
int nsp = thermo->nSpecies(); int nsp = thermo->nSpecies();
m_Aij.resize(nsp,nsp); m_Aij.resize( nsp, nsp, 0.0 );
m_Dij.resize(nsp,nsp); m_Dij.resize( nsp, nsp, 0.0 );
m_Eij.resize(nsp,nsp); m_Eij.resize( nsp, nsp, 0.0 );
m_Sij.resize(nsp,nsp); m_Sij.resize( nsp, nsp, 0.0 );
std::string speciesA; std::string speciesA;
std::string speciesB; std::string speciesB;
@ -350,7 +350,7 @@ namespace Cantera {
void LTI_Pairwise_Interaction::setParameters( LiquidTransportParams& trParam ) { void LTI_Pairwise_Interaction::setParameters( LiquidTransportParams& trParam ) {
int nsp = m_thermo->nSpecies(); int nsp = m_thermo->nSpecies();
m_diagonals.resize(nsp); m_diagonals.resize(nsp, 0);
for (int k = 0; k < nsp; k++) { for (int k = 0; k < nsp; k++) {
Cantera::LiquidTransportData &ltd = trParam.LTData[k]; Cantera::LiquidTransportData &ltd = trParam.LTData[k];
@ -386,24 +386,21 @@ namespace Cantera {
return value; return value;
} }
DenseMatrix LTI_Pairwise_Interaction::getMatrixTransProp( doublereal *speciesValues ) { void LTI_Pairwise_Interaction::getMatrixTransProp( DenseMatrix &mat, doublereal *speciesValues ) {
int nsp = m_thermo->nSpecies(); int nsp = m_thermo->nSpecies();
doublereal temp = m_thermo->temperature(); doublereal temp = m_thermo->temperature();
doublereal molefracs[nsp]; doublereal molefracs[nsp];
m_thermo->getMoleFractions(molefracs); m_thermo->getMoleFractions( molefracs );
DenseMatrix tmp; mat.resize( nsp, nsp, 0.0 );
tmp.resize(nsp,nsp);
for ( int i = 0; i < nsp; i++ ) for ( int i = 0; i < nsp; i++ )
for ( int j = 0; j < i; j++ ) for ( int j = 0; j < i; j++ )
tmp(i,j) = tmp(j,i) = m_Dij(i,j) * exp( - m_Eij(i,j) / temp ); mat(i,j) = mat(j,i) = m_Dij(i,j) * exp( - m_Eij(i,j) / temp );
for ( int i = 0; i < nsp; i++ ) for ( int i = 0; i < nsp; i++ )
if ( tmp(i,i) == 0.0 && m_diagonals[i] ) if ( mat(i,i) == 0.0 && m_diagonals[i] )
tmp(i,i) = m_diagonals[i]->getSpeciesTransProp() ; mat(i,i) = m_diagonals[i]->getSpeciesTransProp() ;
return tmp;
} }
@ -438,8 +435,8 @@ namespace Cantera {
void LTI_StokesEinstein::setParameters( LiquidTransportParams& trParam ) { void LTI_StokesEinstein::setParameters( LiquidTransportParams& trParam ) {
int nsp = m_thermo->nSpecies(); int nsp = m_thermo->nSpecies();
m_viscosity.resize(nsp); m_viscosity.resize( nsp, 0 );
m_hydroRadius.resize(nsp); m_hydroRadius.resize( nsp, 0 );
for (int k = 0; k < nsp; k++) { for (int k = 0; k < nsp; k++) {
Cantera::LiquidTransportData &ltd = trParam.LTData[k]; Cantera::LiquidTransportData &ltd = trParam.LTData[k];
m_viscosity[k] = ltd.viscosity; m_viscosity[k] = ltd.viscosity;
@ -447,7 +444,7 @@ namespace Cantera {
} }
} }
DenseMatrix LTI_StokesEinstein::getMatrixTransProp( doublereal *speciesValues ) { void LTI_StokesEinstein::getMatrixTransProp( DenseMatrix &mat, doublereal *speciesValues ) {
int nsp = m_thermo->nSpecies(); int nsp = m_thermo->nSpecies();
doublereal temp = m_thermo->temperature(); doublereal temp = m_thermo->temperature();
@ -460,17 +457,14 @@ namespace Cantera {
radiusSpec[k] = m_hydroRadius[k]->getSpeciesTransProp() ; radiusSpec[k] = m_hydroRadius[k]->getSpeciesTransProp() ;
} }
DenseMatrix tmp; mat.resize(nsp,nsp, 0.0);
tmp.resize(nsp,nsp);
for (int i = 0; i < nsp; i++) for (int i = 0; i < nsp; i++)
for (int j = 0; j < nsp; j++) { for (int j = 0; j < nsp; j++) {
tmp(i,j) = GasConstant * temp mat(i,j) = GasConstant * temp
/ ( 6.0 * Pi * radiusSpec[i] * viscSpec[j] ) ; / ( 6.0 * Pi * radiusSpec[i] * viscSpec[j] ) ;
} }
delete radiusSpec; delete radiusSpec;
delete viscSpec; delete viscSpec;
return tmp;
} }

18
Cantera/src/transport/LiquidTransportParams.h
View file

@ -154,8 +154,8 @@ namespace Cantera {
throw NotImplemented("LiquidTranInteraction::getMixTransProp"); throw NotImplemented("LiquidTranInteraction::getMixTransProp");
} }
virtual DenseMatrix getMatrixTransProp( doublereal* speciesValues = 0 ) { virtual void getMatrixTransProp( DenseMatrix &mat, doublereal* speciesValues = 0 ) {
//return m_Dij; //mat = m_Dij;
throw NotImplemented("LiquidTranInteraction::getMixTransProp"); throw NotImplemented("LiquidTranInteraction::getMixTransProp");
} }
@ -276,12 +276,12 @@ namespace Cantera {
/** /**
* Takes the separate species transport properties * Takes the separate species transport properties
* as input (this method does not know what * as input (this method does not know what
* transport property it is at this point. * transport property it is at this point).
*/ */
doublereal getMixTransProp( doublereal *valueSpecies, doublereal *weightSpecies = 0 ); doublereal getMixTransProp( doublereal *valueSpecies, doublereal *weightSpecies = 0 );
doublereal getMixTransProp( std::vector<LTPspecies*> LTPptrs ) ; doublereal getMixTransProp( std::vector<LTPspecies*> LTPptrs ) ;
DenseMatrix getMatrixTransProp( doublereal* speciesValues = 0 ) { return m_Aij; } void getMatrixTransProp( DenseMatrix &mat, doublereal* speciesValues = 0 ) { mat = m_Aij; }
protected: protected:
@ -323,7 +323,7 @@ namespace Cantera {
doublereal getMixTransProp( doublereal *valueSpecies, doublereal *weightSpecies = 0 ); doublereal getMixTransProp( doublereal *valueSpecies, doublereal *weightSpecies = 0 );
doublereal getMixTransProp( std::vector<LTPspecies*> LTPptrs ) ; doublereal getMixTransProp( std::vector<LTPspecies*> LTPptrs ) ;
DenseMatrix getMatrixTransProp( doublereal* speciesValues = 0 ) { return m_Aij; } void getMatrixTransProp( DenseMatrix &mat, doublereal* speciesValues = 0 ) { mat = m_Aij; }
protected: protected:
@ -366,7 +366,7 @@ namespace Cantera {
doublereal getMixTransProp( doublereal *valueSpecies, doublereal *weightSpecies = 0 ); doublereal getMixTransProp( doublereal *valueSpecies, doublereal *weightSpecies = 0 );
doublereal getMixTransProp( std::vector<LTPspecies*> LTPptrs ) ; doublereal getMixTransProp( std::vector<LTPspecies*> LTPptrs ) ;
DenseMatrix getMatrixTransProp( doublereal* speciesValues = 0 ) { return m_Aij; } void getMatrixTransProp( DenseMatrix &mat, doublereal* speciesValues = 0 ) { mat = m_Aij; }
protected: protected:
@ -440,7 +440,7 @@ namespace Cantera {
doublereal getMixTransProp( doublereal *valueSpecies, doublereal *weightSpecies = 0 ); doublereal getMixTransProp( doublereal *valueSpecies, doublereal *weightSpecies = 0 );
doublereal getMixTransProp( std::vector<LTPspecies*> LTPptrs ) ; doublereal getMixTransProp( std::vector<LTPspecies*> LTPptrs ) ;
DenseMatrix getMatrixTransProp( doublereal* speciesValues = 0 ) { return m_Eij; } void getMatrixTransProp( DenseMatrix &mat, doublereal* speciesValues = 0 ) { mat = m_Eij; }
protected: protected:
@ -499,7 +499,7 @@ namespace Cantera {
doublereal getMixTransProp( doublereal *valueSpecies, doublereal *weightSpecies = 0 ); doublereal getMixTransProp( doublereal *valueSpecies, doublereal *weightSpecies = 0 );
doublereal getMixTransProp( std::vector<LTPspecies*> LTPptrs ) ; doublereal getMixTransProp( std::vector<LTPspecies*> LTPptrs ) ;
DenseMatrix getMatrixTransProp( doublereal* speciesValues = 0 ) ; void getMatrixTransProp( DenseMatrix &mat, doublereal* speciesValues = 0 ) ;
protected: protected:
@ -536,7 +536,7 @@ namespace Cantera {
doublereal getMixTransProp( doublereal *valueSpecies, doublereal *weightSpecies = 0 ); doublereal getMixTransProp( doublereal *valueSpecies, doublereal *weightSpecies = 0 );
doublereal getMixTransProp( std::vector<LTPspecies*> LTPptrs ) ; doublereal getMixTransProp( std::vector<LTPspecies*> LTPptrs ) ;
DenseMatrix getMatrixTransProp( doublereal* speciesValues = 0 ) ; void getMatrixTransProp( DenseMatrix &mat, doublereal* speciesValues = 0 ) ;
protected: protected: