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fix: variable names in transport.cpp

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Max Lübke 2024-12-04 08:09:52 +00:00
parent 52f61f6db0
commit 163bb5ef7b
2 changed files with 24 additions and 22 deletions
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4
src/phreeqcpp/basicsubs.cpp
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@ -382,7 +382,7 @@ LDBLE Phreeqc::calc_SC(void)
// B1 = relaxation, B2 = electrophoresis in ll = (ll0 - B2 * sqrt(mu) / f2(1 // B1 = relaxation, B2 = electrophoresis in ll = (ll0 - B2 * sqrt(mu) / f2(1
// + ka)) * (1 - B1 * sqrt(mu) / f1(1 + ka)) // + 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) * 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) DH_B * 1e10 * z_plus * z_min; // DH_B is per Angstrom (*1e10)
B2 = a * AVOGADRO / viscos_0 * DH_B * 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) (1 + ka))); // +ka * ka / 6))); // S.cm2/eq / (kgw/L)
// t1 = (Dw - B2 * l_z * sqrt_mu / (1 + ka)) * // t1 = (Dw - B2 * l_z * sqrt_mu / (1 + ka)) *
// (1 - B1 * sqrt_mu / ((1 + ka) *(1 + ka * sqrt_q + ka * 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) if (av)
t1 *= pow(viscos_0 / viscos, av); t1 *= pow(viscos_0 / viscos, av);
if (correct_Dw) if (correct_Dw)

42
src/phreeqcpp/transport.cpp
View File

@ -285,7 +285,7 @@ int Phreeqc::transport(void)
//{ //{
// error_string = sformatf( // error_string = sformatf(
// "Sorry, implicit diffusion can handle only 1 stagnant layer for // "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); // //error_msg(error_string, CONTINUE);
// } // }
if (implicit && current_cells == NULL) { if (implicit && current_cells == NULL) {
@ -1866,9 +1866,9 @@ int Phreeqc::fill_spec(int l_cell_no, int ref_cell)
// == 1 && bcon_first != 2))) // == 1 && bcon_first != 2)))
//{ //{
// // name_ret = dif_spec_names.insert(s_ptr->name); // but not in // // 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 // // must fill in the spec in previous cells, order the names, see
//below for aqueous species... // below for aqueous species...
// } // }
count_exch_spec++; count_exch_spec++;
count_spec++; count_spec++;
@ -2041,8 +2041,9 @@ int Phreeqc::fill_spec(int l_cell_no, int ref_cell)
//{ //{
// error_string = sformatf( // error_string = sformatf(
// "Species in implicit diffusion in cell %d are %; different from // "Species in implicit diffusion in cell %d are %; different from
//previous cells with %d species.", l_cell_no, loc_spec_names.size(), // previous cells with %d species.", l_cell_no,
//dif_spec_names.size()); error_msg(error_string, CONTINUE); // loc_spec_names.size(), dif_spec_names.size()); error_msg(error_string,
// CONTINUE);
// } // }
} }
if (implicit && l_cell_no /* && l_cell_no < count_cells + 2 */) { 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); dVc = current_cells[i].R * (current_x - current_cells[i].dif);
// if (((dV_dcell && (dVc * j_0e > 0)) || // if (((dV_dcell && (dVc * j_0e > 0)) ||
// (dV_dcell > 0 && (cell_data[i].potV + dVc) > (cell_data[count_cells + // (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)))) //(cell_data[count_cells + 1].potV))))
if ((dV_dcell && (dVc * j_0e > 0)) || if ((dV_dcell && (dVc * j_0e > 0)) ||
((dV_dcell > 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); // sptr2->Set_cb(sptr2->Get_cb() + ct[icell + 1].J_ij_sum);
// if (sptr_stag) // if (sptr_stag)
// sptr_stag->Set_cb(sptr_stag->Get_cb() + // sptr_stag->Set_cb(sptr_stag->Get_cb() +
//ct[i1].J_ij_sum); // ct[i1].J_ij_sum);
// } // }
continue; 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); // sptr2->Set_cb(sptr2->Get_cb() + ct[icell + 1].J_ij_sum);
// if (sptr_stag) // if (sptr_stag)
// sptr_stag->Set_cb(sptr_stag->Get_cb() + // 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... // check for negative conc's...
// if (stagnant) // if (stagnant)
// first_c = mobile_cell; // allow for stagnant cell mixing with boundary // first_c = mobile_cell; // allow for stagnant cell mixing with boundary
//cell 0 // cell 0
for (i = first_c; i <= last_c2; i++) { for (i = first_c; i <= last_c2; i++) {
// if (stagnant && i > first_c && i <= count_cells + first_c) // if (stagnant && i > first_c && i <= count_cells + first_c)
// continue; // 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... // // for boundary cells...
// if (stagnant > 1) // if (stagnant > 1)
// { /* for a diffusion experiment with well-mixed reservoir in cell 3 and // { /* 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 // the last stagnant cell, and with the mixf * 2 for the
//input... */ if (icell == 3 && !g_i && g_j) ct[icell].v_m[k].b_ij = b_j * // boundary cells in the input... */ if (icell == 3 && !g_i && g_j)
//(free_j + g_j) / 2; else if (jcell == all_cells - 1 && !g_j && g_i) // ct[icell].v_m[k].b_ij = b_j * (free_j + g_j) / 2; else if (jcell
// ct[icell].v_m[k].b_ij = b_i * (free_i + g_i) / 2; //== all_cells - 1 && !g_j && g_i) ct[icell].v_m[k].b_ij = b_i * (free_i + g_i)
/// 2;
// } // }
// else // else
// { // {
// if (icell == 0 || (icell == count_cells + 1 && jcell == // 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); // count_cells + count_cells + 1)) ct[icell].v_m[k].b_ij =
// else if (icell == count_cells && jcell == count_cells + 1) // b_j * (free_j + g_j); else if (icell == count_cells && jcell == count_cells +
// ct[icell].v_m[k].b_ij = b_i * (free_i + g_i); //1) ct[icell].v_m[k].b_ij = b_i * (free_i + g_i);
// } // }
// if (ct[icell].v_m[k].z) // 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].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) // 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; b_j *= sol_D[icell].spec[i].Dw * dum2;
} }
if (sol_D[icell].spec[i].dw_a_v_dif) 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); 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, calc_b_ij(icell, jcell, k, b_i, b_j, g_i, g_j, f_free_i, f_free_j,
stagnant); 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; b_i *= sol_D[jcell].spec[j].Dw * dum2;
} }
if (sol_D[icell].spec[i].dw_a_v_dif) 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); 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, 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: // 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) // 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 - // > 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; 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; dum1 = sol_D[jcell].spec[j].lg - sol_D[icell].spec[i].lg;
dum = 1; dum = 1;