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Update to s_update_dlnActCoeff_dlnN this has not been checked yet

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This commit is contained in:
Harry Moffat 2010-08-04 17:42:40 +00:00
parent ab9ca908c2
commit 8b3f18666f
1 changed files with 75 additions and 37 deletions
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112
Cantera/src/thermo/IonsFromNeutralVPSSTP.cpp
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@ -1392,7 +1392,6 @@ namespace Cantera {
* This function will be called to update the internally storred
* natural logarithm of the activity coefficients
*
* he = X_A X_B(B + C(X_A - X_B))
*/
void IonsFromNeutralVPSSTP::s_update_lnActCoeff() const {
int k, icat, jNeut;
@ -1507,13 +1506,13 @@ namespace Cantera {
break;
case cIonSolnType_SINGLECATION:
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeff", "Unimplemented type");
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeffds", "Unimplemented type");
break;
case cIonSolnType_MULTICATIONANION:
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeff", "Unimplemented type");
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeffds", "Unimplemented type");
break;
default:
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeff", "Unimplemented type");
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeffds", "Unimplemented type");
break;
}
@ -1566,13 +1565,13 @@ namespace Cantera {
break;
case cIonSolnType_SINGLECATION:
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeff", "Unimplemented type");
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeffdT", "Unimplemented type");
break;
case cIonSolnType_MULTICATIONANION:
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeff", "Unimplemented type");
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeffdT", "Unimplemented type");
break;
default:
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeff", "Unimplemented type");
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeffdT", "Unimplemented type");
break;
}
@ -1624,13 +1623,13 @@ namespace Cantera {
break;
case cIonSolnType_SINGLECATION:
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeff", "Unimplemented type");
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeff_dlnX_diag()", "Unimplemented type");
break;
case cIonSolnType_MULTICATIONANION:
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeff", "Unimplemented type");
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeff_dlnX_diag()", "Unimplemented type");
break;
default:
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeff", "Unimplemented type");
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeff_dlnX_diag()", "Unimplemented type");
break;
}
@ -1682,28 +1681,28 @@ namespace Cantera {
break;
case cIonSolnType_SINGLECATION:
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeff", "Unimplemented type");
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeff_dlnN_diag()", "Unimplemented type");
break;
case cIonSolnType_MULTICATIONANION:
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeff", "Unimplemented type");
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeff_dlnN_diag()", "Unimplemented type");
break;
default:
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeff", "Unimplemented type");
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeff_dlnN_diag()", "Unimplemented type");
break;
}
}
//====================================================================================================================
// Update the derivative of the log of the activity coefficients
// wrt log(number of moles) - diagonal components
/*
* This function will be called to update the internally storred
* derivative of the natural logarithm of the activity coefficients
* wrt logarithm of the number of moles of given species.
*/
// Update the derivative of the log of the activity coefficients
// wrt log(number of moles) - diagonal components
/*
* This function will be called to update the internally storred
* derivative of the natural logarithm of the activity coefficients
* wrt logarithm of the number of moles of given species.
*/
void IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN() const {
int k, icat, jNeut;
doublereal fmij;
int k, m, kcat, kNeut, mcat, mNeut;
doublereal fmij, mfmij;
dlnActCoeffdlnN_.zero();
/*
* Get the activity coefficients of the neutral molecules
@ -1724,34 +1723,73 @@ namespace Cantera {
// Do the cation list
for (k = 0; k < (int) cationList_.size(); k++) {
//! Get the id for the next cation
icat = cationList_[k];
jNeut = fm_invert_ionForNeutral[icat];
fmij = fm_neutralMolec_ions_[icat + jNeut * m_kk];
dlnActCoeffdlnN_diag_[icat] = dlnActCoeffdlnN_diag_NeutralMolecule_[jNeut]/fmij;
for (m = 0; m < (int) cationList_.size(); m++) {
//! Get the id for the next cation
//icat = cationList_[k];
//jNeut = fm_invert_ionForNeutral[icat];
//fmij = fm_neutralMolec_ions_[icat + jNeut * m_kk];
//lnActCoeff_Scaled_[icat] = log(gammaNeutralMolecule_[jNeut])/fmij;
kcat = cationList_[k];
kNeut = fm_invert_ionForNeutral[kcat];
fmij = fm_neutralMolec_ions_[kcat + kNeut * m_kk];
dlnActCoeffdlnN_diag_[kcat] = dlnActCoeffdlnN_diag_NeutralMolecule_[kNeut]/fmij;
mcat = cationList_[m];
mNeut = fm_invert_ionForNeutral[mcat];
mfmij = fm_neutralMolec_ions_[mcat + mNeut * m_kk];
dlnActCoeffdlnN_(kcat, mcat) = dlnActCoeffdlnN_NeutralMolecule_(kNeut,mNeut) * mfmij / fmij;
for (m = 0; m < numPassThroughSpecies_; m++) {
mcat = passThroughList_[m];
mNeut = fm_invert_ionForNeutral[mcat];
dlnActCoeffdlnN_(kcat, mcat) = dlnActCoeffdlnN_NeutralMolecule_(kNeut, mNeut) / fmij;
}
}
}
// Do the anion list
icat = anionList_[0];
jNeut = fm_invert_ionForNeutral[icat];
dlnActCoeffdlnN_diag_[icat]= 0.0;
// Do the anion list -> anion activity coefficient is one
kcat = anionList_[0];
kNeut = fm_invert_ionForNeutral[kcat];
for (k = 0; k < m_kk; k++) {
dlnActCoeffdlnN_(kcat, k) = 0.0;
dlnActCoeffdlnN_(k, kcat) = 0.0;
}
// Do the list of neutral molecules
for (k = 0; k < numPassThroughSpecies_; k++) {
icat = passThroughList_[k];
jNeut = fm_invert_ionForNeutral[icat];
dlnActCoeffdlnN_diag_[icat] = dlnActCoeffdlnN_diag_NeutralMolecule_[jNeut];
kcat = passThroughList_[k];
kNeut = fm_invert_ionForNeutral[kcat];
dlnActCoeffdlnN_diag_[kcat] = dlnActCoeffdlnN_diag_NeutralMolecule_[kNeut];
for (m = 0; m < m_kk; m++) {
mcat = passThroughList_[m];
mNeut = fm_invert_ionForNeutral[mcat];
dlnActCoeffdlnN_(kcat, mcat) = dlnActCoeffdlnN_NeutralMolecule_(kNeut, mNeut);
}
for (m = 0; m < (int) cationList_.size(); m++) {
mcat = cationList_[m];
mNeut = fm_invert_ionForNeutral[mcat];
mfmij = fm_neutralMolec_ions_[mcat + mNeut * m_kk];
dlnActCoeffdlnN_(kcat, mcat) = dlnActCoeffdlnN_NeutralMolecule_(kNeut,mNeut);
}
}
break;
case cIonSolnType_SINGLECATION:
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeff", "Unimplemented type");
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeff_dlnN", "Unimplemented type");
break;
case cIonSolnType_MULTICATIONANION:
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeff", "Unimplemented type");
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeff_dlnN", "Unimplemented type");
break;
default:
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeff", "Unimplemented type");
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeff_dlnN", "Unimplemented type");
break;
}