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Merge commit '679c637ed207c2a2418be64d4ee1ca140073ba90'
This commit is contained in:
Scott R Charlton
commit
589d6ba5d6
@ -1353,9 +1353,9 @@ print_pp_assemblage(void)
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{
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if (x[j]->type != PP)
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continue;
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cxxPPassemblage * pp_assemblage_ptr = Utilities::Rxn_find(Rxn_pp_assemblage_map, use.Get_n_pp_assemblage_user());
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cxxPPassemblageComp * comp_ptr = pp_assemblage_ptr->Find(x[j]->pp_assemblage_comp_name);
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//cxxPPassemblageComp * comp_ptr = (cxxPPassemblageComp * ) x[j]->pp_assemblage_comp_ptr; // appt, is sometimes lost??
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//cxxPPassemblage * pp_assemblage_ptr = Utilities::Rxn_find(Rxn_pp_assemblage_map, use.Get_n_pp_assemblage_user());
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//cxxPPassemblageComp * comp_ptr = pp_assemblage_ptr->Find(x[j]->pp_assemblage_comp_name);
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cxxPPassemblageComp * comp_ptr = (cxxPPassemblageComp * ) x[j]->pp_assemblage_comp_ptr; // appt, is sometimes lost??
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/*
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* Print saturation index
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*/
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@ -612,27 +612,6 @@ transport(void)
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if (i > 1)
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Utilities::Rxn_copy(Rxn_solution_map, -2, i - 1);
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saver();
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/* maybe sorb a surface component... */
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if (ishift == 0 && j == nmix && (stag_data->count_stag == 0
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|| Utilities::Rxn_find(Rxn_solution_map, i + 1 + count_cells) == 0))
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{
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if (change_surf_count > 0)
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{
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for (k = 0; k < change_surf_count; k++)
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{
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if (change_surf[k].cell_no != i)
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break;
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reformat_surf(change_surf[k].comp_name,
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change_surf[k].fraction,
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change_surf[k].new_comp_name,
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change_surf[k].new_Dw,
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change_surf[k].cell_no);
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change_surf[k].cell_no = -99;
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}
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change_surf_count = 0;
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}
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}
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}
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if (!dV_dcell)
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@ -787,29 +766,7 @@ transport(void)
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kin_time = kin_time_save;
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saver();
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/* maybe sorb a surface component... */
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if (nmix == 0 && (stag_data->count_stag == 0 ||
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(Utilities::Rxn_find(Rxn_solution_map, i + 1 + count_cells) == 0)))
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{
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if (change_surf_count > 0)
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{
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for (k = 0; k < change_surf_count; k++)
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{
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if (change_surf[k].cell_no != i)
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break;
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reformat_surf(change_surf[k].comp_name,
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change_surf[k].fraction,
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change_surf[k].new_comp_name,
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change_surf[k].new_Dw,
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change_surf[k].cell_no);
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change_surf[k].cell_no = -99;
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}
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change_surf_count = 0;
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}
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}
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/* If nmix is zero, stagnant zone mixing after
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advective step ... */
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/* If nmix is zero, stagnant zone mixing after advective step ... */
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if ((nmix == 0) && (stag_data->count_stag > 0))
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{
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mix_stag(i, stagkin_time, TRUE, step_fraction);
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@ -916,32 +873,10 @@ transport(void)
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if (i > 1)
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Utilities::Rxn_copy(Rxn_solution_map, -2, i - 1);
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saver();
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/* maybe sorb a surface component... */
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if ((j == nmix) && ((stag_data->count_stag == 0)
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|| (Utilities::Rxn_find(Rxn_solution_map, i + 1 + count_cells) == 0)))
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{
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if (change_surf_count > 0)
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{
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for (k = 0; k < change_surf_count; k++)
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{
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if (change_surf[k].cell_no != i)
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break;
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reformat_surf(change_surf[k].comp_name,
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change_surf[k].fraction,
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change_surf[k].new_comp_name,
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change_surf[k].new_Dw,
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change_surf[k].cell_no);
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change_surf[k].cell_no = -99;
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}
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change_surf_count = 0;
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}
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}
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}
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if (!dV_dcell)
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Utilities::Rxn_copy(Rxn_solution_map, -2, count_cells);
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/* Stagnant zone mixing after completion of each
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diffusive/dispersive step ... */
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/* Stagnant zone mixing after completion of each diffusive/dispersive step ... */
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rate_sim_time_start =
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(transport_step - 1) * timest + (j - 1) * stagkin_time;
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rate_sim_time = rate_sim_time_start + stagkin_time;
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@ -1138,6 +1073,25 @@ print_punch(int i, boolean active)
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punch_all();
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if (cell_data[i].print && (transport_step % print_modulus == 0))
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print_all();
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/* maybe sorb a surface component... */
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if (change_surf_count > 0)
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{
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for (int k = 0; k < change_surf_count; k++)
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{
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if (change_surf[k].cell_no != i)
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break;
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reformat_surf(change_surf[k].comp_name,
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change_surf[k].fraction,
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change_surf[k].new_comp_name,
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change_surf[k].new_Dw,
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change_surf[k].cell_no);
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change_surf[k].cell_no = -99;
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}
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change_surf_count = 0;
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save.n_surface_user = save.n_solution_user;
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save.n_surface_user_end = save.n_solution_user_end;
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}
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}
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/* ---------------------------------------------------------------------- */
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@ -1431,7 +1385,7 @@ int Phreeqc::
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mix_stag(int i, LDBLE kin_time, int l_punch, LDBLE step_fraction)
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/* ---------------------------------------------------------------------- */
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{
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int j, n, k;
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int n, k;
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LDBLE t_imm;
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cxxSolution *ptr_imm, *ptr_m;
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k = -1000; // compiler says k may be undefined
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@ -1512,23 +1466,6 @@ mix_stag(int i, LDBLE kin_time, int l_punch, LDBLE step_fraction)
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print_punch(i, true);
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saver(); // save solution i in -2, original can be used in other stagnant mixes
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}
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/* maybe sorb a surface component... */
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if (l_punch && change_surf_count)
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{
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for (j = 0; j < change_surf_count; j++)
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{
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if (change_surf[j].cell_no != i)
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break;
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reformat_surf(change_surf[j].comp_name,
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change_surf[j].fraction,
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change_surf[j].new_comp_name,
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change_surf[j].new_Dw,
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change_surf[j].cell_no);
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change_surf[j].cell_no = -99;
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}
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change_surf_count = 0;
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}
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}
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cell_no = k;
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@ -1540,23 +1477,6 @@ mix_stag(int i, LDBLE kin_time, int l_punch, LDBLE step_fraction)
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fill_spec(cell_no, i);
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saver(); // save solution k in -2 - k, original k can be used in other stagnant mixes
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/* maybe sorb a surface component... */
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if (l_punch && change_surf_count)
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{
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for (j = 0; j < change_surf_count; j++)
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{
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if (change_surf[j].cell_no != k)
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break;
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reformat_surf(change_surf[j].comp_name,
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change_surf[j].fraction,
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change_surf[j].new_comp_name,
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change_surf[j].new_Dw,
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change_surf[j].cell_no);
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change_surf[j].cell_no = -99;
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}
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change_surf_count = 0;
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}
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done_mixing = true;
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}
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else if (n == 1 && l_punch && !implicit)
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@ -1840,7 +1760,7 @@ set_initial_moles(int i)
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temp_exchange.Set_solution_equilibria(true);
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temp_exchange.Set_n_solution(i);
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cxxExchComp comp(this->phrq_io);
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cxxExchComp comp;
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count_elts = 0;
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paren_count = 0;
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strcpy(token, "X");
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@ -3397,7 +3317,7 @@ multi_D(LDBLE DDt, int mobile_cell, int stagnant)
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}
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if (jcell > last_c2)
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last_c2 = jcell;
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mixf = fraction[i] / nmix;
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mixf = (nmix ? fraction[i] / nmix : fraction[i]);
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}
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else
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{ /* regular column... */
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@ -5626,11 +5546,8 @@ diff_stag_surf(int mobile_cell)
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if (multi_Dflag)
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{
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mixf_store *=
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(cell_data[i1].por <=
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cell_data[i2].por ? cell_data[i1].por : cell_data[i2].
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por);
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mixf_store /= (default_Dw * pow(multi_Dpor, multi_Dn) *
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multi_Dpor);
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(cell_data[i1].por <= cell_data[i2].por ? cell_data[i1].por : cell_data[i2].por);
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mixf_store /= (default_Dw * pow(multi_Dpor, multi_Dn) * multi_Dpor);
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}
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/* mix in comps with the same charge structure... */
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@ -5646,8 +5563,7 @@ diff_stag_surf(int mobile_cell)
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for (k1 = 0; k1 < k; k1++)
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{
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cxxSurfaceComp *comp_k1_ptr = &(surface_ptr2->Get_surface_comps()[k1]);
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if (comp_k_ptr->Get_charge_name() ==
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comp_k1_ptr->Get_charge_name())
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if (comp_k_ptr->Get_charge_name() == comp_k1_ptr->Get_charge_name())
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{
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charge_done = TRUE;
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break;
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@ -5670,10 +5586,7 @@ diff_stag_surf(int mobile_cell)
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if (strcmp(comp_k1_ptr->Get_formula().c_str(),
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comp_k_ptr->Get_formula().c_str()) != 0)
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continue;
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Dp1 =
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comp_k1_ptr->Get_Dw() *
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pow(cell_data[i1].por,
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multi_Dn) * viscos_f;
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Dp1 = comp_k1_ptr->Get_Dw() * pow(cell_data[i1].por, multi_Dn) * viscos_f;
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break;
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}
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}
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@ -5710,8 +5623,7 @@ diff_stag_surf(int mobile_cell)
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for (k1 = 0; k1 < k; k1++)
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{
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cxxSurfaceComp *comp_k1_ptr = &(surface_ptr1->Get_surface_comps()[k1]);
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if (comp_k_ptr->Get_charge_name() ==
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comp_k1_ptr->Get_charge_name())
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if (comp_k_ptr->Get_charge_name() == comp_k1_ptr->Get_charge_name())
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{
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charge_done = TRUE;
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break;
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@ -5723,9 +5635,7 @@ diff_stag_surf(int mobile_cell)
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/* find diffusion coefficients of surfaces... */
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if (multi_Dflag)
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{
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Dp1 =
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comp_k_ptr->Get_Dw() *
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pow(cell_data[i1].por, multi_Dn) * viscos_f;
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Dp1 = comp_k_ptr->Get_Dw() * pow(cell_data[i1].por, multi_Dn) * viscos_f;
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Dp2 = 0;
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if (surf2)
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@ -5736,10 +5646,7 @@ diff_stag_surf(int mobile_cell)
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if (strcmp(comp_k1_ptr->Get_formula().c_str(),
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comp_k_ptr->Get_formula().c_str()) != 0)
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continue;
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Dp2 =
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comp_k1_ptr->Get_Dw() *
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pow(cell_data[i2].por,
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multi_Dn) * viscos_f;
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Dp2 = comp_k1_ptr->Get_Dw() * pow(cell_data[i2].por, multi_Dn) * viscos_f;
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break;
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}
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}
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@ -5795,11 +5702,11 @@ diff_stag_surf(int mobile_cell)
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if (i >= 0 && i <= 1 + count_cells * (1 + stag_data->count_stag))
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{
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surface_ptr1 = Utilities::Rxn_find(Rxn_surface_map, i);
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if (surface_ptr1 != NULL)
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{
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Rxn_surface_map[i] = jit->second;
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}
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else
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//if (surface_ptr1 != NULL)
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//{
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// Rxn_surface_map[i] = jit->second;
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//}
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//else
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{
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//Add to map
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Rxn_surface_map[i] = jit->second;
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