Doxygen updates, and code formatting. No actual changes.
This commit is contained in:
Harry Moffat
parent
0bbd0879d5
commit
900f5d1530
2 changed files with 226 additions and 111 deletions
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@ -761,47 +761,45 @@ namespace Cantera {
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tr.xml->XML_comment(logfile, "*** polynomial coefficients not printed (log_level < 3) ***");
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}
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#endif
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for (i = 0; i < nsp; i++)
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{
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for (j = i; j < nsp; j++)
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{
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// Chemkin fits only delta* = 0
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if (mode != CK_Mode)
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dstar = tr.delta(i,j);
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else
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dstar = 0.0;
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for (i = 0; i < nsp; i++) {
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for (j = i; j < nsp; j++) {
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// Chemkin fits only delta* = 0
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if (mode != CK_Mode) {
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dstar = tr.delta(i,j);
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} else {
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dstar = 0.0;
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}
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// if a fit has already been generated for
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// delta* = tr.delta(i,j), then use it. Otherwise,
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// make a new fit, and add tr.delta(i,j) to the list
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// of delta* values for which fits have been done.
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// if a fit has already been generated for
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// delta* = tr.delta(i,j), then use it. Otherwise,
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// make a new fit, and add tr.delta(i,j) to the list
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// of delta* values for which fits have been done.
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// 'find' returns a pointer to end() if not found
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if (dptr = find(tr.fitlist.begin(), tr.fitlist.end(),
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dstar), dptr == tr.fitlist.end())
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{
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vector_fp ca(degree+1), cb(degree+1), cc(degree+1);
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vector_fp co22(degree+1);
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m_integrals->fit(logfile, degree, dstar,
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DATA_PTR(ca), DATA_PTR(cb), DATA_PTR(cc));
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m_integrals->fit_omega22(logfile, degree, dstar,
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DATA_PTR(co22));
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tr.omega22_poly.push_back(co22);
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tr.astar_poly.push_back(ca);
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tr.bstar_poly.push_back(cb);
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tr.cstar_poly.push_back(cc);
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tr.poly[i][j] = static_cast<int>(tr.astar_poly.size()) - 1;
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tr.fitlist.push_back(dstar);
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}
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// 'find' returns a pointer to end() if not found
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dptr = find(tr.fitlist.begin(), tr.fitlist.end(), dstar);
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if (dptr == tr.fitlist.end()) {
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vector_fp ca(degree+1), cb(degree+1), cc(degree+1);
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vector_fp co22(degree+1);
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m_integrals->fit(logfile, degree, dstar,
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DATA_PTR(ca), DATA_PTR(cb), DATA_PTR(cc));
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m_integrals->fit_omega22(logfile, degree, dstar,
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DATA_PTR(co22));
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tr.omega22_poly.push_back(co22);
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tr.astar_poly.push_back(ca);
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tr.bstar_poly.push_back(cb);
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tr.cstar_poly.push_back(cc);
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tr.poly[i][j] = static_cast<int>(tr.astar_poly.size()) - 1;
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tr.fitlist.push_back(dstar);
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}
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// delta* found in fitlist, so just point to this
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// polynomial
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else {
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tr.poly[i][j] = static_cast<int>((dptr - tr.fitlist.begin()));
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}
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tr.poly[j][i] = tr.poly[i][j];
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}
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}
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// delta* found in fitlist, so just point to this
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// polynomial
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else {
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tr.poly[i][j] = static_cast<int>((dptr - tr.fitlist.begin()));
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}
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tr.poly[j][i] = tr.poly[i][j];
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}
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}
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#ifdef DEBUG_MODE
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if (m_verbose) {
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tr.xml->XML_close(logfile, "tstar_fits");
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@ -1462,71 +1460,69 @@ namespace Cantera {
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mxerr = 0.0, mxrelerr = 0.0;
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vector_fp diff(np + 1);
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doublereal eps, sigma;
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for (k = 0; k < tr.nsp_; k++)
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{
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for (j = k; j < tr.nsp_; j++) {
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for (k = 0; k < tr.nsp_; k++) {
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for (j = k; j < tr.nsp_; j++) {
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ipoly = tr.poly[k][j];
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for (n = 0; n < np; n++) {
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ipoly = tr.poly[k][j];
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for (n = 0; n < np; n++) {
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t = tr.tmin + dt*n;
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t = tr.tmin + dt*n;
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eps = tr.epsilon(j,k);
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tstar = Boltzmann * t/eps;
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sigma = tr.diam(j,k);
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om11 = m_integrals->omega11(tstar, tr.delta(j,k));
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eps = tr.epsilon(j,k);
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tstar = Boltzmann * t/eps;
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sigma = tr.diam(j,k);
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om11 = m_integrals->omega11(tstar, tr.delta(j,k));
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diffcoeff = ThreeSixteenths *
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sqrt( 2.0 * Pi/tr.reducedMass(k,j) ) *
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pow((Boltzmann * t), 1.5)/
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(Pi * sigma * sigma * om11);
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diffcoeff = ThreeSixteenths *
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sqrt( 2.0 * Pi/tr.reducedMass(k,j) ) *
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pow((Boltzmann * t), 1.5)/
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(Pi * sigma * sigma * om11);
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// 2nd order correction
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// NOTE: THIS CORRECTION IS NOT APPLIED
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doublereal fkj, fjk;
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getBinDiffCorrection(t, tr, k, j, 1.0, 1.0, fkj, fjk);
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//diffcoeff *= fkj;
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// 2nd order correction
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// NOTE: THIS CORRECTION IS NOT APPLIED
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doublereal fkj, fjk;
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getBinDiffCorrection(t, tr, k, j, 1.0, 1.0, fkj, fjk);
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//diffcoeff *= fkj;
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if (mode == CK_Mode) {
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diff[n] = log(diffcoeff);
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w[n] = -1.0;
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}
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else {
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diff[n] = diffcoeff/pow(t, 1.5);
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w[n] = 1.0/(diff[n]*diff[n]);
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}
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if (mode == CK_Mode) {
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diff[n] = log(diffcoeff);
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w[n] = -1.0;
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}
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polyfit(np, DATA_PTR(tlog), DATA_PTR(diff),
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DATA_PTR(w), degree, ndeg, 0.0, DATA_PTR(c));
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doublereal pre;
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for (n = 0; n < np; n++) {
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if (mode == CK_Mode) {
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val = exp(diff[n]);
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fit = exp(poly3(tlog[n], DATA_PTR(c)));
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}
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else {
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t = exp(tlog[n]);
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pre = pow(t, 1.5);
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val = pre * diff[n];
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fit = pre * poly4(tlog[n], DATA_PTR(c));
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}
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err = fit - val;
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relerr = err/val;
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if (fabs(err) > mxerr) mxerr = fabs(err);
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if (fabs(relerr) > mxrelerr) mxrelerr = fabs(relerr);
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else {
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diff[n] = diffcoeff/pow(t, 1.5);
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w[n] = 1.0/(diff[n]*diff[n]);
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}
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tr.diffcoeffs.push_back(c);
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#ifdef DEBUG_MODE
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if (tr.log_level >= 2 && m_verbose) {
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tr.xml->XML_writeVector(logfile, " ", tr.thermo->speciesName(k)
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+ "__"+tr.thermo->speciesName(j), c.size(), DATA_PTR(c));
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}
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#endif
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}
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polyfit(np, DATA_PTR(tlog), DATA_PTR(diff),
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DATA_PTR(w), degree, ndeg, 0.0, DATA_PTR(c));
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doublereal pre;
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for (n = 0; n < np; n++) {
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if (mode == CK_Mode) {
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val = exp(diff[n]);
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fit = exp(poly3(tlog[n], DATA_PTR(c)));
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} else {
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t = exp(tlog[n]);
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pre = pow(t, 1.5);
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val = pre * diff[n];
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fit = pre * poly4(tlog[n], DATA_PTR(c));
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}
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err = fit - val;
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relerr = err/val;
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if (fabs(err) > mxerr) mxerr = fabs(err);
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if (fabs(relerr) > mxrelerr) mxrelerr = fabs(relerr);
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}
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tr.diffcoeffs.push_back(c);
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#ifdef DEBUG_MODE
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if (tr.log_level >= 2 && m_verbose) {
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tr.xml->XML_writeVector(logfile, " ", tr.thermo->speciesName(k)
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+ "__"+tr.thermo->speciesName(j), c.size(), DATA_PTR(c));
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}
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#endif
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}
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}
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#ifdef DEBUG_MODE
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if (m_verbose) {
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sprintf(s,"Maximum binary diffusion coefficient absolute error:"
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@ -86,12 +86,12 @@ namespace Cantera {
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public:
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//! Constructor
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GasTransportParams() :
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TransportParams(),
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visccoeffs(0),
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condcoeffs(0),
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diffcoeffs(0),
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polytempvec(0),
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poly(0),
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omega22_poly(0),
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astar_poly(0),
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@ -112,32 +112,89 @@ namespace Cantera {
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{
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}
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//! Destructor
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virtual ~GasTransportParams() {}
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// polynomial fits
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//! temperature-fit of the viscosity
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/*!
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* The outer loop the number of species, nsp
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* The inner loop is over degree + 1, which is the polynomial order of the collision integral fit.
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*/
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std::vector<vector_fp> visccoeffs;
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//temperature-fit heat conduction
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std::vector<vector_fp> condcoeffs;
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//! temperature-fits of the heat conduction
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/*!
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* The outer loop the number of species, nsp
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* The inner loop is over degree + 1, which is the polynomial order of the collision integral fit.
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*/
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std::vector<vector_fp> condcoeffs;
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//temperature-fit diffusivity
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std::vector<vector_fp> diffcoeffs;
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vector_fp polytempvec;
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//! temperature-fits of the diffusivity
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/*!
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* The outer loop the number of species, nsp
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* The inner loop is over degree + 1, which is the polynomial order of the collision integral fit.
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*/
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std::vector<vector_fp> diffcoeffs;
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//! This is vector of vectors containing the integer ookup value for the (i,j) interaction
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/*!
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* The outer loop is over a flat (i,j) index that is parameterized on the tr.delta(i,j) value.
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* Unique values of delta get their own spot in the array. The values of delta are storred in
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* the fitlist vector.
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*
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* The inner loop is over degree + 1, which is the polynomial order of the collision integral fit.
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*/
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std::vector<std::vector<int> > poly;
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std::vector<vector_fp > omega22_poly;
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std::vector<vector_fp > astar_poly;
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std::vector<vector_fp > bstar_poly;
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std::vector<vector_fp > cstar_poly;
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//! This is vector of vectors containing the astar fit.
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/*!
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* The outer loop is over a flat (i,j) index that is parameterized on the tr.delta(i,j) value.
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* Unique values of delta get their own spot in the array. The values of delta are storred in
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* the fitlist vector.
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*
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* The inner loop is over degree + 1, which is the polynomial order of the collision integral fit.
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*/
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std::vector<vector_fp> omega22_poly;
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//! This is vector of vectors containing the astar fit.
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/*!
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* The outer loop is over a flat (i,j) index that is parameterized on the tr.delta(i,j) value.
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* Unique values of delta get their own spot in the array. The values of delta are storred in
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* the fitlist vector.
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*
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* The inner loop is over degree + 1, which is the polynomial order of the collision integral fit.
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*/
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std::vector<vector_fp> astar_poly;
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//! This is vector of vectors containing the astar fit.
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/*!
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* The outer loop is over a flat (i,j) index that is parameterized on the tr.delta(i,j) value.
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* Unique values of delta get their own spot in the array. The values of delta are storred in
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* the fitlist vector.
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*
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* The inner loop is over degree + 1, which is the polynomial order of the collision integral fit.
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*/
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std::vector<vector_fp> bstar_poly;
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//! This is vector of vectors containing the astar fit.
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/*!
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* The outer loop is over a flat (i,j) index that is parameterized on the tr.delta(i,j) value.
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* Unique values of delta get their own spot in the array. The values of delta are storred in
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* the fitlist vector.
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*
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* The inner loop is over degree + 1, which is the polynomial order of the collision integral fit.
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*/
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std::vector<vector_fp> cstar_poly;
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//! Rotational relaxation number for the species in the current phase
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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 zrot;
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vector_fp zrot;
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//! Dimensionless rotational heat capacity of the species in the current phase
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/*!
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@ -145,31 +202,93 @@ namespace Cantera {
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* length is the number of species in the pahse
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* units are dimensionless (Cr / R)
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*/
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vector_fp crot;
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vector_fp crot;
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//! Vector of booleans indicating whether a species is a polar molecule
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/*!
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* Length is nsp
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*/
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std::vector<bool> polar;
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//! Polarizability of each species in the phase
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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 alpha;
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vector_fp fitlist;
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//! This is vector containing the values of delta(i,j) that are used in the collision integral fits.
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/*!
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* This is used in astar_poly, bstar_poly, cstar_poly, and omega22_poly.
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* The outer loop is over a flat (i,j) index that is parameterized on the tr.delta(i,j) value.
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* Unique values of delta get their own spot in the array. The values of delta are storred in
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* the fitlist vector.
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*
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*/
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vector_fp fitlist;
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//! Lennard-Jones well-depth of the species in the current phase
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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)
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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 eps;
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vector_fp eps;
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//! Lennard-Jones diameter of the species in the current phase
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/*!
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* length is the number of species in the phase
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* units are in meters.
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*/
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vector_fp sigma;
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vector_fp sigma;
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//! This is the reduced mass of the interaction between species i and j
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/*!
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* tr.reducedMass(i,j) = tr.mw[i] * tr.mw[j] / (Avogadro * (tr.mw[i] + tr.mw[j]));
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*
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* Units are kg (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 reducedMass;
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DenseMatrix diam;
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DenseMatrix epsilon;
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DenseMatrix dipole;
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DenseMatrix delta;
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//! hard-sphere diameter for (i,j) collision
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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 diam;
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//! The effective well depth for (i,j) collisions
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/*!
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* epsilon(i,j) = sqrt(tr.eps[i]*tr.eps[j]);
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* Units are Joules (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 epsilon;
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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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* 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 * nsp. This is a symmetric matrix.
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*/
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DenseMatrix dipole;
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//! Matrix containing the reduced dipole moment of the interaction between two species
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/*!
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* This is the reduced dipole moment of the interaction between two species
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* 0.5 * tr.dipole(i,j)*tr.dipole(i,j) (epsilon(i,j) * d * d * d);
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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 delta;
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};
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