Doxygen update
- documented some member data Changed names to make it more readable.
This commit is contained in:
Harry Moffat
parent
f56c1b7c81
commit
63dd45cc6a
2 changed files with 92 additions and 39 deletions
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@ -2103,7 +2103,7 @@ namespace Cantera {
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*/
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double molalitysum = 0.0;
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double *g = DATA_PTR(m_gfunc_IJ);
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double *gfunc = DATA_PTR(m_gfunc_IJ);
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double *hfunc = DATA_PTR(m_hfunc_IJ);
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double *BMX = DATA_PTR(m_BMX_IJ);
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double *BprimeMX = DATA_PTR(m_BprimeMX_IJ);
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@ -2218,17 +2218,17 @@ namespace Cantera {
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*/
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x = sqrtIs * alphaMX[counterIJ];
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if (x > 1.0E-100) {
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g[counterIJ] = 2.0*(1.0-(1.0 + x) * exp(-x)) / (x*x);
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gfunc[counterIJ] = 2.0*(1.0-(1.0 + x) * exp(-x)) / (x*x);
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hfunc[counterIJ] = -2.0*
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(1.0-(1.0 + x + 0.5*x*x) * exp(-x)) / (x*x);
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}
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else {
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g[counterIJ] = 0.0;
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gfunc[counterIJ] = 0.0;
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hfunc[counterIJ] = 0.0;
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}
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}
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else {
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g[counterIJ] = 0.0;
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gfunc[counterIJ] = 0.0;
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hfunc[counterIJ] = 0.0;
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}
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#ifdef DEBUG_MODE
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@ -2286,13 +2286,13 @@ namespace Cantera {
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*/
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if (charge[i]*charge[j] < 0.0) {
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BMX[counterIJ] = beta0MX[counterIJ]
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+ beta1MX[counterIJ] * g[counterIJ]
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+ beta1MX[counterIJ] * gfunc[counterIJ]
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+ beta2MX[counterIJ] * g12rooti;
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#ifdef DEBUG_MODE
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if (m_debugCalc) {
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printf("%d %g: %g %g %g\n",
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counterIJ, BMX[counterIJ], beta0MX[counterIJ],
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beta1MX[counterIJ], g[counterIJ]);
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beta1MX[counterIJ], gfunc[counterIJ]);
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}
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#endif
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if (Is > 1.0E-150) {
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@ -2913,7 +2913,7 @@ namespace Cantera {
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*/
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double molalitysum = 0.0;
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double *g = DATA_PTR(m_gfunc_IJ);
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double *gfunc = DATA_PTR(m_gfunc_IJ);
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double *hfunc = DATA_PTR(m_hfunc_IJ);
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double *BMX_L = DATA_PTR(m_BMX_IJ_L);
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double *BprimeMX_L= DATA_PTR(m_BprimeMX_IJ_L);
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@ -3028,17 +3028,17 @@ namespace Cantera {
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*/
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x = sqrtIs * alphaMX[counterIJ];
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if (x > 1.0E-100) {
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g[counterIJ] = 2.0*(1.0-(1.0 + x) * exp(-x)) / (x*x);
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gfunc[counterIJ] = 2.0*(1.0-(1.0 + x) * exp(-x)) / (x*x);
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hfunc[counterIJ] = -2.0*
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(1.0-(1.0 + x + 0.5*x*x) * exp(-x)) / (x*x);
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}
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else {
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g[counterIJ] = 0.0;
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gfunc[counterIJ] = 0.0;
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hfunc[counterIJ] = 0.0;
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}
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}
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else {
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g[counterIJ] = 0.0;
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gfunc[counterIJ] = 0.0;
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hfunc[counterIJ] = 0.0;
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}
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#ifdef DEBUG_MODE
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@ -3046,7 +3046,7 @@ namespace Cantera {
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sni = speciesName(i);
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snj = speciesName(j);
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printf(" %-16s %-16s %9.5f %9.5f \n", sni.c_str(), snj.c_str(),
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g[counterIJ], hfunc[counterIJ]);
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gfunc[counterIJ], hfunc[counterIJ]);
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}
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#endif
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}
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@ -3086,13 +3086,13 @@ namespace Cantera {
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*/
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if (charge[i]*charge[j] < 0.0) {
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BMX_L[counterIJ] = beta0MX_L[counterIJ]
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+ beta1MX_L[counterIJ] * g[counterIJ]
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+ beta1MX_L[counterIJ] * gfunc[counterIJ]
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+ beta2MX_L[counterIJ] * g12rooti;
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#ifdef DEBUG_MODE
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if (m_debugCalc) {
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printf("%d %g: %g %g %g\n",
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counterIJ, BMX_L[counterIJ], beta0MX_L[counterIJ],
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beta1MX_L[counterIJ], g[counterIJ]);
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beta1MX_L[counterIJ], gfunc[counterIJ]);
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}
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#endif
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if (Is > 1.0E-150) {
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@ -3692,7 +3692,7 @@ namespace Cantera {
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*/
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double molalitysum = 0.0;
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double *g = DATA_PTR(m_gfunc_IJ);
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double *gfunc = DATA_PTR(m_gfunc_IJ);
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double *hfunc = DATA_PTR(m_hfunc_IJ);
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double *BMX_LL = DATA_PTR(m_BMX_IJ_LL);
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double *BprimeMX_LL=DATA_PTR(m_BprimeMX_IJ_LL);
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@ -3789,9 +3789,9 @@ namespace Cantera {
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/*
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*
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* calculate g(x) and hfunc(x) for each cation-anion pair MX
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* calculate gfunc(x) and hfunc(x) for each cation-anion pair MX
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* In the original literature, hfunc, was called gprime. However,
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* it's not the derivative of g(x), so I renamed it.
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* it's not the derivative of gfunc(x), so I renamed it.
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*/
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for (i = 1; i < (m_kk - 1); i++) {
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for (j = (i+1); j < m_kk; j++) {
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@ -3809,17 +3809,17 @@ namespace Cantera {
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*/
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x = sqrtIs * alphaMX[counterIJ];
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if (x > 1.0E-100) {
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g[counterIJ] = 2.0*(1.0-(1.0 + x) * exp(-x)) / (x*x);
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gfunc[counterIJ] = 2.0*(1.0-(1.0 + x) * exp(-x)) / (x*x);
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hfunc[counterIJ] = -2.0*
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(1.0-(1.0 + x + 0.5*x*x) * exp(-x)) / (x*x);
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}
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else {
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g[counterIJ] = 0.0;
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gfunc[counterIJ] = 0.0;
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hfunc[counterIJ] = 0.0;
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}
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}
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else {
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g[counterIJ] = 0.0;
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gfunc[counterIJ] = 0.0;
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hfunc[counterIJ] = 0.0;
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}
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#ifdef DEBUG_MODE
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@ -3827,7 +3827,7 @@ namespace Cantera {
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sni = speciesName(i);
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snj = speciesName(j);
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printf(" %-16s %-16s %9.5f %9.5f \n", sni.c_str(), snj.c_str(),
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g[counterIJ], hfunc[counterIJ]);
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gfunc[counterIJ], hfunc[counterIJ]);
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}
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#endif
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}
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@ -3866,7 +3866,7 @@ namespace Cantera {
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*/
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if (charge[i]*charge[j] < 0.0) {
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BMX_LL[counterIJ] = beta0MX_LL[counterIJ]
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+ beta1MX_LL[counterIJ] * g[counterIJ]
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+ beta1MX_LL[counterIJ] * gfunc[counterIJ]
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+ beta2MX_LL[counterIJ] * g12rooti;
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#ifdef DEBUG_MODE
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if (m_debugCalc) {
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@ -4499,7 +4499,7 @@ namespace Cantera {
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*/
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double molalitysum = 0.0;
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double *g = DATA_PTR(m_gfunc_IJ);
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double *gfunc = DATA_PTR(m_gfunc_IJ);
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double *hfunc = DATA_PTR(m_hfunc_IJ);
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double *BMX_P = DATA_PTR(m_BMX_IJ_P);
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double *BprimeMX_P= DATA_PTR(m_BprimeMX_IJ_P);
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@ -4619,17 +4619,17 @@ namespace Cantera {
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*/
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x = sqrtIs * alphaMX[counterIJ];
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if (x > 1.0E-100) {
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g[counterIJ] = 2.0*(1.0-(1.0 + x) * exp(-x)) / (x*x);
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gfunc[counterIJ] = 2.0*(1.0-(1.0 + x) * exp(-x)) / (x*x);
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hfunc[counterIJ] = -2.0*
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(1.0-(1.0 + x + 0.5*x*x) * exp(-x)) / (x*x);
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}
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else {
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g[counterIJ] = 0.0;
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gfunc[counterIJ] = 0.0;
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hfunc[counterIJ] = 0.0;
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}
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}
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else {
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g[counterIJ] = 0.0;
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gfunc[counterIJ] = 0.0;
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hfunc[counterIJ] = 0.0;
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}
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#ifdef DEBUG_MODE
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@ -4637,7 +4637,7 @@ namespace Cantera {
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sni = speciesName(i);
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snj = speciesName(j);
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printf(" %-16s %-16s %9.5f %9.5f \n", sni.c_str(), snj.c_str(),
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g[counterIJ], hfunc[counterIJ]);
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gfunc[counterIJ], hfunc[counterIJ]);
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}
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#endif
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}
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@ -4678,7 +4678,7 @@ namespace Cantera {
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*/
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if (charge[i]*charge[j] < 0.0) {
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BMX_P[counterIJ] = beta0MX_P[counterIJ]
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+ beta1MX_P[counterIJ] * g[counterIJ]
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+ beta1MX_P[counterIJ] * gfunc[counterIJ]
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+ beta2MX_P[counterIJ] * g12rooti;
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#ifdef DEBUG_MODE
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if (m_debugCalc) {
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@ -75,11 +75,8 @@ namespace Cantera {
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class WaterPDSS;
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/**
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* Definition of the HMWSoln object
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*
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*
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* Class %DebyeHuckel represents a dilute liquid electrolyte phase which
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* obeys the Debye Huckel formulation for nonideality.
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* Class %HMWSoln represents a dilute or conetrated liquid electrolyte phase which
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* obeys the Pitzer formulation for nonideality.
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*
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* The concentrations of the ionic species are assumed to obey the electroneutrality
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* condition.
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@ -99,7 +96,7 @@ namespace Cantera {
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* manager class (see ThermoPhase::m_spthermo). How to relate pressure
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* changes to the reference state thermodynamics is resolved at this level.
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*
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* For an incompressible,
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* For an incompressible,
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* stoichiometric substance, the molar internal energy is
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* independent of pressure. Since the thermodynamic properties
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* are specified by giving the standard-state enthalpy, the
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@ -148,7 +145,7 @@ namespace Cantera {
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* <H2> Specification of Solution Thermodynamic Properties </H2>
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* <HR>
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*
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* Chemical potentials
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* Chemical potentials
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* of the solutes, \f$ \mu_k \f$, and the solvent, \f$ \mu_o \f$, which are based
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* on the molality form, have the following general format:
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*
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@ -176,7 +173,7 @@ namespace Cantera {
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* \f]
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*
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*
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* \f$ m_k \f$ is the molality of the kth species. \f$ z_k \f$ is the charge
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* \f$ m_k \f$ is the molality of the kth species. \f$ z_k \f$ is the charge
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* of the kth species. Note, the ionic strength is a defined units quantity.
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* The molality has defined units of gmol kg-1, and therefore the ionic
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* strength has units of sqrt( gmol kg-1).
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@ -198,7 +195,7 @@ namespace Cantera {
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* I_s = \frac{1}{2} \sum_k{m_k^s z_k^2}
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* \f]
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*
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* Here, \f$ m_k^s \f$ is the value of the molalities calculated assuming that
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* Here, \f$ m_k^s \f$ is the value of the molalities calculated assuming that
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* all weak acid-base pairs are in their fully dissociated states. This calculation may
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* be simplified by considering that the weakly associated acid may be made up of two
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* charged species, k1 and k2, each with their own charges, obeying the following relationship:
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@ -269,7 +266,7 @@ namespace Cantera {
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* @endcode
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*
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*
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* Much of the species electrolyte type information is infered from other information in the
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* Much of the species electrolyte type information is infered from other information in the
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* input file. For example, as species which is charged is given the "chargedSpecies" default
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* category. A neutral solute species is put into the "nonpolarNeutral" category by default.
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*
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@ -304,7 +301,7 @@ namespace Cantera {
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*
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* DHFORM_BDOT_AK = 1
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*
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* This form assumes Bethke's format for the Debye Huckel activity coefficient:
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* This form assumes Bethke's format for the Debye Huckel activity coefficient:
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*
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* \f[
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* \ln(\gamma_k^\triangle) = -z_k^2 \frac{A_{Debye} \sqrt{I}}{ 1 + B_{Debye} a_k \sqrt{I}}
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@ -460,7 +457,7 @@ namespace Cantera {
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* Units = sqrt(kg/gmol)
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*
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*
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* where
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* where
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* - \f$ N_a \f$ is Avrogadro's number
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* - \f$ \rho_w \f$ is the density of water
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* - \f$ e \f$ is the electronic charge
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@ -1943,8 +1940,11 @@ namespace Cantera {
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* neutral, neutral interactions are also included here.
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*/
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Array2D m_Lambda_ij;
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//! Derivative of Lambda_ij[i][j] wrt T. see m_Lambda_ij
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Array2D m_Lambda_ij_L;
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//! Derivative of Lambda_ij[i][j] wrt TT
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Array2D m_Lambda_ij_LL;
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//! Derivative of Lambda_ij[i][j] wrt P
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Array2D m_Lambda_ij_P;
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/**
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@ -1987,16 +1987,69 @@ namespace Cantera {
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* The subscript, L, denotes the same quantity's derivative
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* wrt temperature
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*/
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//! This is the value of g(x) in Pitzer's papers
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/*!
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* vector index is counterIJ
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*/
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mutable vector_fp m_gfunc_IJ;
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//! hfunc, was called gprime in Pitzer's paper. However,
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//! it's not the derivative of gfunc(x), so I renamed it.
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/*!
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* vector index is counterIJ
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*/
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mutable vector_fp m_hfunc_IJ;
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//! Intermediate variable called BMX in Pitzer's paper
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//! This is the basic cation - anion interaction
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/*!
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* vector index is counterIJ
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*/
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mutable vector_fp m_BMX_IJ;
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//! Derivative of BMX_IJ wrt T
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/*!
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* vector index is counterIJ
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*/
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mutable vector_fp m_BMX_IJ_L;
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//! Derivative of BMX_IJ wrt TT
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/*!
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* vector index is counterIJ
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*/
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mutable vector_fp m_BMX_IJ_LL;
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//! Derivative of BMX_IJ wrt P
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/*!
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* vector index is counterIJ
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*/
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mutable vector_fp m_BMX_IJ_P;
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//! Intermediate variable called BprimeMX in Pitzer's paper
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/*!
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* vector index is counterIJ
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*/
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mutable vector_fp m_BprimeMX_IJ;
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//! Derivative of BprimeMX wrt T
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/*!
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* vector index is counterIJ
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*/
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mutable vector_fp m_BprimeMX_IJ_L;
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//! Derivative of BprimeMX wrt TT
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/*!
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* vector index is counterIJ
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*/
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mutable vector_fp m_BprimeMX_IJ_LL;
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//! Derivative of BprimeMX wrt P
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/*!
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* vector index is counterIJ
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*/
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mutable vector_fp m_BprimeMX_IJ_P;
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mutable vector_fp m_BphiMX_IJ;
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mutable vector_fp m_BphiMX_IJ_L;
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mutable vector_fp m_BphiMX_IJ_LL;
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