diff --git a/src/phreeqcpp/basicsubs.cpp b/src/phreeqcpp/basicsubs.cpp index 928f4475..f864e9a0 100644 --- a/src/phreeqcpp/basicsubs.cpp +++ b/src/phreeqcpp/basicsubs.cpp @@ -382,7 +382,7 @@ LDBLE Phreeqc::calc_SC(void) // B1 = relaxation, B2 = electrophoresis in ll = (ll0 - B2 * sqrt(mu) / f2(1 // + ka)) * (1 - B1 * sqrt(mu) / f1(1 + ka)) - a = 1.60218e-19 * 1.60218e-19 / (6 * pi); + a = 1.60218e-19 * 1.60218e-19 / (6 * piConstant); B1 = a / (2 * 8.8542e-12 * eps_r * 1.38066e-23 * tk_x) * q / (1 + sqrt_q) * DH_B * 1e10 * z_plus * z_min; // DH_B is per Angstrom (*1e10) B2 = a * AVOGADRO / viscos_0 * DH_B * @@ -477,7 +477,7 @@ LDBLE Phreeqc::calc_SC(void) (1 + ka))); // +ka * ka / 6))); // S.cm2/eq / (kgw/L) // t1 = (Dw - B2 * l_z * sqrt_mu / (1 + ka)) * // (1 - B1 * sqrt_mu / ((1 + ka) *(1 + ka * sqrt_q + ka * ka / - //6))); // S.cm2/eq / (kgw/L) + // 6))); // S.cm2/eq / (kgw/L) if (av) t1 *= pow(viscos_0 / viscos, av); if (correct_Dw) diff --git a/src/phreeqcpp/transport.cpp b/src/phreeqcpp/transport.cpp index f27cffd2..d53a2669 100644 --- a/src/phreeqcpp/transport.cpp +++ b/src/phreeqcpp/transport.cpp @@ -285,7 +285,7 @@ int Phreeqc::transport(void) //{ // error_string = sformatf( // "Sorry, implicit diffusion can handle only 1 stagnant layer for - //now. Please remove -implicit true, or set -stagnant 1."); + // now. Please remove -implicit true, or set -stagnant 1."); // //error_msg(error_string, CONTINUE); // } if (implicit && current_cells == NULL) { @@ -1866,9 +1866,9 @@ int Phreeqc::fill_spec(int l_cell_no, int ref_cell) // == 1 && bcon_first != 2))) //{ // // name_ret = dif_spec_names.insert(s_ptr->name); // but not in - //implicit now... + // implicit now... // // must fill in the spec in previous cells, order the names, see - //below for aqueous species... + // below for aqueous species... // } count_exch_spec++; count_spec++; @@ -2041,8 +2041,9 @@ int Phreeqc::fill_spec(int l_cell_no, int ref_cell) //{ // error_string = sformatf( // "Species in implicit diffusion in cell %d are %; different from - //previous cells with %d species.", l_cell_no, loc_spec_names.size(), - //dif_spec_names.size()); error_msg(error_string, CONTINUE); + // previous cells with %d species.", l_cell_no, + // loc_spec_names.size(), dif_spec_names.size()); error_msg(error_string, + // CONTINUE); // } } if (implicit && l_cell_no /* && l_cell_no < count_cells + 2 */) { @@ -2656,7 +2657,7 @@ void Phreeqc::diffuse_implicit(LDBLE DDt, int stagnant) dVc = current_cells[i].R * (current_x - current_cells[i].dif); // if (((dV_dcell && (dVc * j_0e > 0)) || // (dV_dcell > 0 && (cell_data[i].potV + dVc) > (cell_data[count_cells + - //1].potV)) || (dV_dcell < 0 && (cell_data[i].potV + dVc) < + // 1].potV)) || (dV_dcell < 0 && (cell_data[i].potV + dVc) < //(cell_data[count_cells + 1].potV)))) if ((dV_dcell && (dVc * j_0e > 0)) || ((dV_dcell > 0) && @@ -2807,7 +2808,7 @@ void Phreeqc::diffuse_implicit(LDBLE DDt, int stagnant) // sptr2->Set_cb(sptr2->Get_cb() + ct[icell + 1].J_ij_sum); // if (sptr_stag) // sptr_stag->Set_cb(sptr_stag->Get_cb() + - //ct[i1].J_ij_sum); + // ct[i1].J_ij_sum); // } continue; } @@ -2991,7 +2992,7 @@ void Phreeqc::diffuse_implicit(LDBLE DDt, int stagnant) // sptr2->Set_cb(sptr2->Get_cb() + ct[icell + 1].J_ij_sum); // if (sptr_stag) // sptr_stag->Set_cb(sptr_stag->Get_cb() + - //ct[i1].J_ij_sum); + // ct[i1].J_ij_sum); // } } } @@ -3307,7 +3308,7 @@ int Phreeqc::multi_D(LDBLE DDt, int mobile_cell, int stagnant) // check for negative conc's... // if (stagnant) // first_c = mobile_cell; // allow for stagnant cell mixing with boundary - //cell 0 + // cell 0 for (i = first_c; i <= last_c2; i++) { // if (stagnant && i > first_c && i <= count_cells + first_c) // continue; @@ -3498,21 +3499,22 @@ void Phreeqc::calc_b_ij(int icell, int jcell, int k, LDBLE b_i, LDBLE b_j, // // for boundary cells... // if (stagnant > 1) // { /* for a diffusion experiment with well-mixed reservoir in cell 3 and -//the last stagnant cell, and with the mixf * 2 for the boundary cells in the -//input... */ if (icell == 3 && !g_i && g_j) ct[icell].v_m[k].b_ij = b_j * -//(free_j + g_j) / 2; else if (jcell == all_cells - 1 && !g_j && g_i) -// ct[icell].v_m[k].b_ij = b_i * (free_i + g_i) / 2; +// the last stagnant cell, and with the mixf * 2 for the +// boundary cells in the input... */ if (icell == 3 && !g_i && g_j) +// ct[icell].v_m[k].b_ij = b_j * (free_j + g_j) / 2; else if (jcell +//== all_cells - 1 && !g_j && g_i) ct[icell].v_m[k].b_ij = b_i * (free_i + g_i) +/// 2; // } // else // { // if (icell == 0 || (icell == count_cells + 1 && jcell == -//count_cells + count_cells + 1)) ct[icell].v_m[k].b_ij = b_j * (free_j + g_j); -// else if (icell == count_cells && jcell == count_cells + 1) -// ct[icell].v_m[k].b_ij = b_i * (free_i + g_i); +// count_cells + count_cells + 1)) ct[icell].v_m[k].b_ij = +// b_j * (free_j + g_j); else if (icell == count_cells && jcell == count_cells + +//1) ct[icell].v_m[k].b_ij = b_i * (free_i + g_i); // } // if (ct[icell].v_m[k].z) // ct[icell].Dz2c += ct[icell].v_m[k].b_ij * ct[icell].v_m[k].zc * -//ct[icell].v_m[k].z; return; +// ct[icell].v_m[k].z; return; //} { // Oct. 2023, with g_i,j = exp(g*z) * SS (charge_ptr-water / aq_x) @@ -4072,7 +4074,7 @@ LDBLE Phreeqc::find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) b_j *= sol_D[icell].spec[i].Dw * dum2; } if (sol_D[icell].spec[i].dw_a_v_dif) - b_j *= pow(sol_D[jcell].viscos_f / sol_D[icell].viscos_f, + b_j *= pow(sol_D[jcell].viscos_0 / sol_D[icell].viscos_0, sol_D[icell].spec[i].dw_a_v_dif); calc_b_ij(icell, jcell, k, b_i, b_j, g_i, g_j, f_free_i, f_free_j, stagnant); @@ -4181,7 +4183,7 @@ LDBLE Phreeqc::find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) b_i *= sol_D[jcell].spec[j].Dw * dum2; } if (sol_D[icell].spec[i].dw_a_v_dif) - b_i *= pow(sol_D[icell].viscos_f / sol_D[jcell].viscos_f, + b_i *= pow(sol_D[icell].viscos_0 / sol_D[jcell].viscos_0, sol_D[icell].spec[i].dw_a_v_dif); calc_b_ij(icell, jcell, k, b_i, b_j, g_i, g_j, f_free_i, f_free_j, @@ -4281,7 +4283,7 @@ LDBLE Phreeqc::find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) // ddlm = sol_D[jcell].spec[j].lm - sol_D[icell].spec[i].lm; // appt: // this could give an incorrect large factor for implicit if (fabs(ddlm) // > 1e-10) ct[icell].v_m[k].grad *= (1 + (sol_D[jcell].spec[j].lg - - //sol_D[icell].spec[i].lg) / ddlm); + // sol_D[icell].spec[i].lg) / ddlm); ddlm = sol_D[jcell].spec[j].lm - sol_D[icell].spec[i].lm; dum1 = sol_D[jcell].spec[j].lg - sol_D[icell].spec[i].lg; dum = 1;