diff --git a/Cantera/src/base/ctml.cpp b/Cantera/src/base/ctml.cpp index fcf263364..d03ebc5ce 100644 --- a/Cantera/src/base/ctml.cpp +++ b/Cantera/src/base/ctml.cpp @@ -37,6 +37,13 @@ using namespace Cantera; namespace ctml { + //==================================================================================================================== + //! Convert a floating point value from a string to a double + /*! + * @param val String value input + * + * @return Returns a double + */ static doublereal fpValue(std::string val) { return atof(stripws(val).c_str()); } diff --git a/Cantera/src/numerics/solveProb.h b/Cantera/src/numerics/solveProb.h index c6fad55c0..999b700ae 100644 --- a/Cantera/src/numerics/solveProb.h +++ b/Cantera/src/numerics/solveProb.h @@ -181,8 +181,8 @@ namespace Cantera { * internal state of the InterfaceKinetics objects. * * @param ifunc Determines the type of solution algorithm to be - * used. Possible values are SFLUX_INITIALIZE , - * SFLUX_RESIDUAL SFLUX_JACOBIAN SFLUX_TRANSIENT . + * used. Possible values are SOLVEPROB_INITIALIZE , + * SOLVEPROB_RESIDUAL SOLVEPROB_JACOBIAN SOLVEPROB_TRANSIENT . * * @param time_scale Time over which to integrate the surface equations, * where applicable diff --git a/Cantera/src/thermo/GibbsExcessVPSSTP.h b/Cantera/src/thermo/GibbsExcessVPSSTP.h index 702e1f3b5..832c75c45 100644 --- a/Cantera/src/thermo/GibbsExcessVPSSTP.h +++ b/Cantera/src/thermo/GibbsExcessVPSSTP.h @@ -304,23 +304,6 @@ namespace Cantera { err("getdlnActCoeffdT"); } - //! Get the array of change in the log activity coefficients w.r.t. change in state (change temp, change mole fractions) - /*! - * This function is a virtual class, but it first appears in GibbsExcessVPSSTP - * class and derived classes from GibbsExcessVPSSTP. - * - * This function is a virtual method. For ideal mixtures - * (unity activity coefficients), this can gradX/X. - * - * @param dT Input of temperature change - * @param dX Input vector of changes in mole fraction. length = m_kk - * @param dlnActCoeff Output vector of derivatives of the - * log Activity Coefficients. length = m_kk - */ - virtual void getdlnActCoeff(const doublereal dT, const doublereal * const dX, doublereal *dlnActCoeff) const { - err("getdlnActCoeff"); - } - //! Get the array of log concentration-like derivatives of the //! log activity coefficients /*! diff --git a/Cantera/src/thermo/IonsFromNeutralVPSSTP.cpp b/Cantera/src/thermo/IonsFromNeutralVPSSTP.cpp index 5beb7725f..c7a1540da 100644 --- a/Cantera/src/thermo/IonsFromNeutralVPSSTP.cpp +++ b/Cantera/src/thermo/IonsFromNeutralVPSSTP.cpp @@ -1441,12 +1441,19 @@ namespace Cantera { } } - - - - // get the gradient in the activity coefficients - - void IonsFromNeutralVPSSTP::getdlnActCoeff(const doublereal dT, const doublereal * const dX, doublereal *dlnActCoeff) const { + //==================================================================================================================== + // Get the change in activity coefficients w.r.t. change in state (temp, mole fraction, etc.) along + // a line in parameter space or along a line in physical space + /* + * + * @param dTds Input of temperature change along the path + * @param dXds Input vector of changes in mole fraction along the path. length = m_kk + * Along the path length it must be the case that the mole fractions sum to one. + * @param dlnActCoeffds Output vector of the directional derivatives of the + * log Activity Coefficients along the path. length = m_kk + */ + void IonsFromNeutralVPSSTP::getdlnActCoeffds(const doublereal dTds, const doublereal * const dXds, + doublereal *dlnActCoeffds) const { int k, icat, jNeut; doublereal fmij; int numNeutMolSpec; @@ -1456,7 +1463,7 @@ namespace Cantera { GibbsExcessVPSSTP *geThermo = dynamic_cast(neutralMoleculePhase_); if (!geThermo) { for ( k = 0; k < m_kk; k++ ){ - dlnActCoeff[k] = dX[k]/moleFractions_[k]; + dlnActCoeffds[k] = dXds[k] / moleFractions_[k]; } return; } @@ -1466,11 +1473,11 @@ namespace Cantera { vector_fp dX_NeutralMolecule(numNeutMolSpec); - getNeutralMoleculeMoleGrads(DATA_PTR(dX),DATA_PTR(dX_NeutralMolecule)); + getNeutralMoleculeMoleGrads(DATA_PTR(dXds),DATA_PTR(dX_NeutralMolecule)); // All mole fractions returned to normal - geThermo->getdlnActCoeff(dT, DATA_PTR(dX_NeutralMolecule), DATA_PTR(dlnActCoeff_NeutralMolecule)); + geThermo->getdlnActCoeffds(dTds, DATA_PTR(dX_NeutralMolecule), DATA_PTR(dlnActCoeff_NeutralMolecule)); switch (ionSolnType_) { case cIonSolnType_PASSTHROUGH: @@ -1483,19 +1490,19 @@ namespace Cantera { icat = cationList_[k]; jNeut = fm_invert_ionForNeutral[icat]; fmij = fm_neutralMolec_ions_[icat + jNeut * m_kk]; - dlnActCoeff[icat] = dlnActCoeff_NeutralMolecule[jNeut]/fmij; + dlnActCoeffds[icat] = dlnActCoeff_NeutralMolecule[jNeut]/fmij; } // Do the anion list icat = anionList_[0]; jNeut = fm_invert_ionForNeutral[icat]; - dlnActCoeff[icat]= 0.0; + dlnActCoeffds[icat]= 0.0; // Do the list of neutral molecules for (k = 0; k < numPassThroughSpecies_; k++) { icat = passThroughList_[k]; jNeut = fm_invert_ionForNeutral[icat]; - dlnActCoeff[icat] = dlnActCoeff_NeutralMolecule[jNeut]; + dlnActCoeffds[icat] = dlnActCoeff_NeutralMolecule[jNeut]; } break; @@ -1511,8 +1518,8 @@ namespace Cantera { } } - - // Update the temperatture derivative of the ln activity coefficients + //==================================================================================================================== + // Update the temperature derivative of the ln activity coefficients /* * This function will be called to update the internally storred * temperature derivative of the natural logarithm of the activity coefficients diff --git a/Cantera/src/thermo/IonsFromNeutralVPSSTP.h b/Cantera/src/thermo/IonsFromNeutralVPSSTP.h index 2aa23319b..5393fa9ff 100644 --- a/Cantera/src/thermo/IonsFromNeutralVPSSTP.h +++ b/Cantera/src/thermo/IonsFromNeutralVPSSTP.h @@ -404,20 +404,19 @@ namespace Cantera { */ virtual void getPartialMolarEntropies(doublereal* sbar) const; - //! Get the array of change in the log activity coefficients w.r.t. change in state (change temp, change mole fractions) + + //! Get the change in activity coefficients w.r.t. change in state (temp, mole fraction, etc.) along + //! a line in parameter space or along a line in physical space /*! - * This function is a virtual class, but it first appears in GibbsExcessVPSSTP - * class and derived classes from GibbsExcessVPSSTP. * - * This function is a virtual method. For ideal mixtures - * (unity activity coefficients), this can gradX/X. - * - * @param dT Input of temperature change - * @param dX Input vector of changes in mole fraction. length = m_kk - * @param dlnActCoeff Output vector of derivatives of the - * log Activity Coefficients. length = m_kk + * @param dTds Input of temperature change along the path + * @param dXds Input vector of changes in mole fraction along the path. length = m_kk + * Along the path length it must be the case that the mole fractions sum to one. + * @param dlnActCoeffds Output vector of the directional derivatives of the + * log Activity Coefficients along the path. length = m_kk */ - virtual void getdlnActCoeff(const doublereal dT, const doublereal * const dX, doublereal *dlnActCoeff) const; + virtual void getdlnActCoeffds(const doublereal dTds, const doublereal * const dXds, + doublereal *dlnActCoeffds) const; //! Get the array of log concentration-like derivatives of the //! log activity coefficients diff --git a/Cantera/src/thermo/MargulesVPSSTP.cpp b/Cantera/src/thermo/MargulesVPSSTP.cpp index 708d0e130..cd28e0497 100644 --- a/Cantera/src/thermo/MargulesVPSSTP.cpp +++ b/Cantera/src/thermo/MargulesVPSSTP.cpp @@ -747,8 +747,7 @@ namespace Cantera { } - - + //=================================================================================================================== // Update the activity coefficients /* * This function will be called to update the internally storred @@ -761,64 +760,25 @@ namespace Cantera { double XA, XB, XK, g0 , g1; double T = temperature(); double RT = GasConstant*T; - fvo_zero_dbl_1(lnActCoeff_Scaled_, m_kk); - for ( iK = 0; iK < m_kk; iK++ ){ - XK = moleFractions_[iK]; - for (int i = 0; i < numBinaryInteractions_; i++) { - iA = m_pSpecies_A_ij[i]; iB = m_pSpecies_B_ij[i]; - delAK = 0; delBK = 0; - - if (iA==iK) delAK = 1; + if (iA==iK) delAK = 1; else if (iB==iK) delBK = 1; - XA = moleFractions_[iA]; XB = moleFractions_[iB]; - g0 = (m_HE_b_ij[i] - T * m_SE_b_ij[i]) / RT; g1 = (m_HE_c_ij[i] - T * m_SE_c_ij[i]) / RT; - - lnActCoeff_Scaled_[iK] += (delAK*XB+XA*delBK-XA*XB)*(g0+g1*XB)+XA*XB*(delBK-XB)*g1; - //lnActCoeff_Scaled_[iK] += XA*XB*(g0+g1*XB)+((delAK-XA)*XB+XA*(delBK-XB))*(g0+g1*XB)+XA*XB*(delBK-XB)*g1; + lnActCoeff_Scaled_[iK] += (delAK * XB + XA * delBK - XA * XB) * (g0 + g1 * XB) + XA * XB * (delBK - XB) * g1; } } } - - - /* - // Not Right??? - void MargulesVPSSTP::s_update_lnActCoeff() const { - - int iA, iB; - double XA, XB, g0 , g1; - double T = temperature(); - - fvo_zero_dbl_1(lnActCoeff_Scaled_, m_kk); - - double RT = GasConstant * temperature(); - for (int i = 0; i < numBinaryInteractions_; i++) { - iA = m_pSpecies_A_ij[i]; - iB = m_pSpecies_B_ij[i]; - - XA = moleFractions_[iA]; - XB = moleFractions_[iB]; - - g0 = (m_HE_b_ij[i] - T * m_SE_b_ij[i]) / RT ; - g1 = (m_HE_c_ij[i] - T * m_SE_c_ij[i]) / RT; - - lnActCoeff_Scaled_[iA] += XB * XB * (g0 + g1 * (XB - XA)); - lnActCoeff_Scaled_[iB] += XA * XA * g0 + XA * XB * g1 * (2 * XA); - } - } - */ - + //=================================================================================================================== // Update the derivative of the log of the activity coefficients wrt T /* * This function will be called to update the internally storred @@ -828,89 +788,61 @@ namespace Cantera { */ void MargulesVPSSTP::s_update_dlnActCoeff_dT() const { int iA, iB, iK, delAK, delBK; - double XA, XB, XK, g0 , g1; - double T = temperature(); - double RTT = GasConstant*T*T; - + doublereal XA, XB, XK, g0, g1; + doublereal T = temperature(); + doublereal RTT = GasConstant*T*T; fvo_zero_dbl_1(dlnActCoeffdT_Scaled_, m_kk); fvo_zero_dbl_1(d2lnActCoeffdT2_Scaled_, m_kk); - for ( iK = 0; iK < m_kk; iK++ ){ - XK = moleFractions_[iK]; - for (int i = 0; i < numBinaryInteractions_; i++) { - iA = m_pSpecies_A_ij[i]; iB = m_pSpecies_B_ij[i]; - delAK = 0; delBK = 0; - - if (iA==iK) delAK = 1; + if (iA==iK) delAK = 1; else if (iB==iK) delBK = 1; - XA = moleFractions_[iA]; XB = moleFractions_[iB]; - g0 = -m_HE_b_ij[i] / RTT; g1 = -m_HE_c_ij[i] / RTT; - - double temp = (delAK*XB+XA*delBK-XA*XB)*(g0+g1*XB)+XA*XB*(delBK-XB)*g1; + double temp = (delAK * XB + XA * delBK - XA * XB) * (g0 + g1 * XB) + XA * XB * (delBK - XB) * g1; dlnActCoeffdT_Scaled_[iK] += temp; - d2lnActCoeffdT2_Scaled_[iK] -= 2*temp/T; + d2lnActCoeffdT2_Scaled_[iK] -= 2.0 * temp / T; } } } - - /* Not Right??? - void MargulesVPSSTP::s_update_dlnActCoeff_dT() const {} - - int iA, iB; - doublereal XA, XB, h0 , h1; - doublereal T = temperature(); - - fvo_zero_dbl_1(dlnActCoeffdT_Scaled_, m_kk); - - doublereal RTT = GasConstant * T * T; - for (int i = 0; i < numBinaryInteractions_; i++) { - iA = m_pSpecies_A_ij[i]; - iB = m_pSpecies_B_ij[i]; - - XA = moleFractions_[iA]; - XB = moleFractions_[iB]; - - h0 = m_HE_b_ij[i]; - h1 = m_HE_c_ij[i]; - - dlnActCoeffdT_Scaled_[iA] += -(XB * XB * (h0 + h1 * (XB - XA))) / RTT; - dlnActCoeffdT_Scaled_[iB] += -(XA * XA * h0 + XA * XB * h1 * (2 * XA))/RTT; - } - } - */ - + //==================================================================================================================== void MargulesVPSSTP::getdlnActCoeffdT(doublereal *dlnActCoeffdT) const { s_update_dlnActCoeff_dT(); for (int k = 0; k < m_kk; k++) { dlnActCoeffdT[k] = dlnActCoeffdT_Scaled_[k]; } } - + //==================================================================================================================== void MargulesVPSSTP::getd2lnActCoeffdT2(doublereal *d2lnActCoeffdT2) const { s_update_dlnActCoeff_dT(); for (int k = 0; k < m_kk; k++) { d2lnActCoeffdT2[k] = d2lnActCoeffdT2_Scaled_[k]; } } + //==================================================================================================================== - // calculate the change of the log of the activity coefficients wrt change in state: dT, dX + // Get the change in activity coefficients w.r.t. change in state (temp, mole fraction, etc.) along + // a line in parameter space or along a line in physical space /* - * This function will be called to calculate gradient of the - * logarithm of the activity coefficients based on gradients in temperature and mole fraction. * - * he = X_A X_B(B + C X_B) + * @param dTds Input of temperature change along the path + * @param dXds Input vector of changes in mole fraction along the path. length = m_kk + * Along the path length it must be the case that the mole fractions sum to one. + * @param dlnActCoeffds Output vector of the directional derivatives of the + * log Activity Coefficients along the path. length = m_kk + * units are 1/units(s). if s is a physical coordinate then the units are 1/m. */ - void MargulesVPSSTP::getdlnActCoeff(const doublereal dT, const doublereal * const dX, doublereal* dlnActCoeff) const { + void MargulesVPSSTP::getdlnActCoeffds(const doublereal dTds, const doublereal * const dXds, + doublereal *dlnActCoeffds) const { + + int iA, iB, iK, delAK, delBK; double XA, XB, XK, g0 , g1, dXA, dXB; double T = temperature(); @@ -922,7 +854,7 @@ namespace Cantera { for ( iK = 0; iK < m_kk; iK++ ){ XK = moleFractions_[iK]; - dlnActCoeff[iK] = 0.0; + dlnActCoeffds[iK] = 0.0; for (int i = 0; i < numBinaryInteractions_; i++) { @@ -938,18 +870,19 @@ namespace Cantera { XA = moleFractions_[iA]; XB = moleFractions_[iB]; - dXA = dX[iA]; - dXB = dX[iB]; + dXA = dXds[iA]; + dXB = dXds[iB]; g0 = (m_HE_b_ij[i] - T * m_SE_b_ij[i]) / RT; g1 = (m_HE_c_ij[i] - T * m_SE_c_ij[i]) / RT; - dlnActCoeff[iK] += ((delBK-XB)*dXA + (delAK-XA)*dXB)*(g0+2*g1*XB) + (delBK-XB)*2*g1*XA*dXB + dlnActCoeffdT_Scaled_[iK]*dT; + dlnActCoeffds[iK] += ((delBK-XB)*dXA + (delAK-XA)*dXB)*(g0+2*g1*XB) + (delBK-XB)*2*g1*XA*dXB + + dlnActCoeffdT_Scaled_[iK]*dTds; } } } - - // Update the derivative of the log of the activity coefficients wrt ln(X) + //==================================================================================================================== + // Update the derivative of the log of the activity coefficients wrt dlnN /* * This function will be called to update the internally stored gradients of the * logarithm of the activity coefficients. These are used in the determination @@ -1017,25 +950,6 @@ namespace Cantera { dlnActCoeffdlnX_Scaled_[iA] += XA*XB*(2*g1*-2*g0-6*g1*XB); dlnActCoeffdlnX_Scaled_[iB] += XA*XB*(2*g1*-2*g0-6*g1*XB); } - - /* - // Wrong!!! - for (int i = 0; i < numBinaryInteractions_; i++) { - iA = m_pSpecies_A_ij[i]; - iB = m_pSpecies_B_ij[i]; - - XA = moleFractions_[iA]; - XB = moleFractions_[iB]; - - g0 = (m_HE_b_ij[i] - T * m_SE_b_ij[i]) / RT ; - g1 = (m_HE_c_ij[i] - T * m_SE_c_ij[i]) / RT; - - dlnActCoeffdlnX_Scaled_[iA] += XA * ( ( - 2.0 + 2.0 * XA ) * g0 - + ( - 4.0 + 10.0 * XA - 6.0 * XA*XA ) * g1 ) ; - dlnActCoeffdlnX_Scaled_[iB] += XB * ( ( - 2.0 + 2.0 * XB ) * g0 - + ( 2.0 - 8.0 * XB + 6.0 * XB*XB ) * g1 ) ; - } - */ } diff --git a/Cantera/src/thermo/MargulesVPSSTP.h b/Cantera/src/thermo/MargulesVPSSTP.h index 7e92c4a6b..773cb7987 100644 --- a/Cantera/src/thermo/MargulesVPSSTP.h +++ b/Cantera/src/thermo/MargulesVPSSTP.h @@ -78,7 +78,9 @@ namespace Cantera { *

Specification of Solution Thermodynamic Properties

*
* - * The excess Gibbs free energy + * The molar excess Gibbs free energy is given by the following formula which is a sum over interactions i. + * This is the generalization of the Margules formulation within a phase + * that has more than 2 species. * * \f[ * G^E = \sum_i \left( H_{Ei} - T S_{Ei} \right) @@ -98,6 +100,12 @@ namespace Cantera { * a_k = \gamma_k X_k * \f] * + * where + * + * \f[ + * R T \log( \gamma_k )= \frac{d(n G^E)}{d(n_k)}\Bigg|_{n_i} + * \f] + * * where \f$ X_k \f$ is the mole fraction of species k. * The chemical potential for species k is equal to * @@ -107,7 +115,6 @@ namespace Cantera { * * In terms of the reference state, the above can be rewritten * - * * \f[ * \mu_k(T,P) = \mu^{ref}_k(T, P) + R T \log(\frac{P X_k}{P_{ref}}) * \f] @@ -640,19 +647,19 @@ namespace Cantera { */ void getElectrochemPotentials(doublereal* mu) const; - - //! Get the array of change in the log activity coefficients with change in state (change temp, change mole fractions) + //! Get the change in activity coefficients w.r.t. change in state (temp, mole fraction, etc.) along + //! a line in parameter space or along a line in physical space /*! - * This function is a virtual class, but it first appears in GibbsExcessVPSSTP - * class and derived classes from GibbsExcessVPSSTP. - * - * units = 1/Kelvin - * - * @param dlnActCoeff Output vector of temperature derivatives of the - * log Activity Coefficients. length = m_kk * + * @param dTds Input of temperature change along the path + * @param dXds Input vector of changes in mole fraction along the path. length = m_kk + * Along the path length it must be the case that the mole fractions sum to one. + * @param dlnActCoeffds Output vector of the directional derivatives of the + * log Activity Coefficients along the path. length = m_kk + * units are 1/units(s). if s is a physical coordinate then the units are 1/m. */ - virtual void getdlnActCoeff(const doublereal dT, const doublereal * const dX, doublereal *dlnActCoeffdT) const; + virtual void getdlnActCoeffds(const doublereal dTds, const doublereal * const dXds, doublereal *dlnActCoeffds) const; + //! Get the array of temperature second derivatives of the log activity coefficients /*! diff --git a/Cantera/src/thermo/ThermoPhase.h b/Cantera/src/thermo/ThermoPhase.h index 1d3f82443..a72644b67 100644 --- a/Cantera/src/thermo/ThermoPhase.h +++ b/Cantera/src/thermo/ThermoPhase.h @@ -884,20 +884,20 @@ namespace Cantera { return err("cv_mole"); } - - //! Get the change in activity coefficients w.r.t. change in state - //! (temp, mole fraction, etc.) + //! Get the change in activity coefficients w.r.t. change in state (temp, mole fraction, etc.) along + //! a line in parameter space or along a line in physical space /*! - * This function is a virtual method. For ideal mixtures - * (unity activity coefficients), this can gradX/X. * - * @param dT Input of temperature change - * @param dX Input vector of changes in mole fraction. length = m_kk - * @param dlnActCoeff Output vector of derivatives of the - * log Activity Coefficients. length = m_kk + * @param dTds Input of temperature change along the path + * @param dXds Input vector of changes in mole fraction along the path. length = m_kk + * Along the path length it must be the case that the mole fractions sum to one. + * @param dlnActCoeffds Output vector of the directional derivatives of the + * log Activity Coefficients along the path. length = m_kk + * units are 1/units(s). if s is a physical coordinate then the units are 1/m. */ - virtual void getdlnActCoeff(const doublereal dT, const doublereal * const dX, doublereal *dlnActCoeff) const { - err("getdlnActCoeff"); + virtual void getdlnActCoeffds(const doublereal dTds, const doublereal * const dXds, + doublereal *dlnActCoeffds) const { + err("getdlnActCoeffds"); } //! Get the array of log concentration-like derivatives of the diff --git a/Cantera/src/transport/LiquidTransport.cpp b/Cantera/src/transport/LiquidTransport.cpp index eed8b7c53..2c1dd2a65 100644 --- a/Cantera/src/transport/LiquidTransport.cpp +++ b/Cantera/src/transport/LiquidTransport.cpp @@ -1504,7 +1504,7 @@ namespace Cantera { for (k = 0; k < m_nDim; k++ ) { grad_T = m_Grad_T[k]; grad_X.assign(m_Grad_X.begin()+m_nsp*k,m_Grad_X.begin()+m_nsp*(k+1)); - m_thermo->getdlnActCoeff( grad_T, DATA_PTR(grad_X), DATA_PTR(grad_lnAC) ); + m_thermo->getdlnActCoeffds( grad_T, DATA_PTR(grad_X), DATA_PTR(grad_lnAC) ); for ( int i = 0; i < m_nsp; i++ ) if (m_molefracs[i] < 1.e-15) grad_lnAC[i] = 0; @@ -1517,7 +1517,6 @@ namespace Cantera { return; } - /* * * Solve for the diffusional velocities in the Stefan-Maxwell equations diff --git a/Cantera/src/transport/LiquidTransport.h b/Cantera/src/transport/LiquidTransport.h index a463792d6..6a3009c04 100644 --- a/Cantera/src/transport/LiquidTransport.h +++ b/Cantera/src/transport/LiquidTransport.h @@ -552,7 +552,7 @@ namespace Cantera { //! Return the species diffusive mass fluxes wrt to //! the averaged velocity in [kmol/m^2/s]. - /** + /*! * * The diffusive mass flux of species \e k is computed * using the Stefan-Maxwell equation @@ -606,7 +606,7 @@ namespace Cantera { //! Return the species diffusive mass fluxes wrt to //! the averaged velocity in [kmol/m^2/s]. - /** + /*! * * The diffusive mass flux of species \e k is computed * using the Stefan-Maxwell equation @@ -658,7 +658,7 @@ namespace Cantera { //! Return the species diffusive velocities relative to //! the averaged velocity. - /** + /*! * This method acts similarly to getSpeciesVdiffES() but * requires all gradients to be preset using methods * set_Grad_X(), set_Grad_V(), set_Grad_T(). @@ -673,7 +673,7 @@ namespace Cantera { //! Return the species diffusive fluxes relative to //! the averaged velocity. - /** + /*! * This method acts similarly to getSpeciesFluxesES() but * requires all gradients to be preset using methods * set_Grad_X(), set_Grad_V(), set_Grad_T(). @@ -728,7 +728,7 @@ namespace Cantera { //! Updates the internal value of the gradient of the //! logarithm of the activity, which is //! used in the gradient of the chemical potential. - /** + /*! * Evaluate the gradients of the activity * as they alter the diffusion coefficient. * @@ -753,7 +753,7 @@ namespace Cantera { //! Solve the stefan_maxell equations for the diffusive fluxes. - /** + /*! * The diffusive mass flux of species \e k is computed * using the Stefan-Maxwell equation * \f[ @@ -777,10 +777,10 @@ namespace Cantera { * be specified as relative to a specific species (i.e. a * solvent) all according to the \verbatim * \endverbatim input para - * The gradient in the activity coefficient requires the use of thermophase - * getdlnActCoeff that calculates its change based on a change in the state - * i.e. temperature and composition of each species. - * First implemented in MargulesVPSSTP.cppmeter. + * The gradient in the activity coefficient requires the use of thermophase + * getdlnActCoeff that calculates its change based on a change in the state + * i.e. temperature and composition of each species. + * First implemented in MargulesVPSSTP.cppmeter. * * One of the Stefan Maxwell equations is replaced by the appropriate * definition of the mass-averaged velocity, the mole-averaged velocity diff --git a/tools/doc/Cantera.cfg.in b/tools/doc/Cantera.cfg.in index 642a3afa0..457ae6662 100755 --- a/tools/doc/Cantera.cfg.in +++ b/tools/doc/Cantera.cfg.in @@ -323,7 +323,7 @@ EXTRACT_PRIVATE = YES # If the EXTRACT_STATIC tag is set to YES all static members of a file # will be included in the documentation. -EXTRACT_STATIC = NO +EXTRACT_STATIC = YES # If the EXTRACT_LOCAL_CLASSES tag is set to YES classes (and structs) # defined locally in source files will be included in the documentation. @@ -418,7 +418,7 @@ INLINE_INFO = YES # alphabetically by member name. If set to NO the members will appear in # declaration order. -SORT_MEMBER_DOCS = YES +SORT_MEMBER_DOCS = NO # If the SORT_BRIEF_DOCS tag is set to YES then doxygen will sort the # brief documentation of file, namespace and class members alphabetically @@ -445,7 +445,7 @@ SORT_GROUP_NAMES = NO # Note: This option applies only to the class list, not to the # alphabetical list. -SORT_BY_SCOPE_NAME = NO +SORT_BY_SCOPE_NAME = YES # The GENERATE_TODOLIST tag can be used to enable (YES) or # disable (NO) the todo list. This list is created by putting \todo @@ -1475,7 +1475,7 @@ MACRO_EXPANSION = YES # then the macro expansion is limited to the macros specified with the # PREDEFINED and EXPAND_AS_DEFINED tags. -EXPAND_ONLY_PREDEF = YES +EXPAND_ONLY_PREDEF = YES # If the SEARCH_INCLUDES tag is set to YES (the default) the includes files # in the INCLUDE_PATH (see below) will be search if a #include is found. @@ -1506,14 +1506,15 @@ INCLUDE_FILE_PATTERNS = PREDEFINED = WITH_HTML_LOGS \ WITH_PURE_FLUIDS \ THREAD_SAFE_CANTERA \ - WITH_LATTICE_SOLID + WITH_LATTICE_SOLID \ + HAVE_CONFIG_H # If the MACRO_EXPANSION and EXPAND_ONLY_PREDEF tags are set to YES then # this tag can be used to specify a list of macro names that should be expanded. # The macro definition that is found in the sources will be used. # Use the PREDEFINED tag if you want to use a different macro definition. -EXPAND_AS_DEFINED = YES +EXPAND_AS_DEFINED = # If the SKIP_FUNCTION_MACROS tag is set to YES (the default) then # doxygen's preprocessor will remove all function-like macros that are alone