mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-16 00:28:23 +01:00
best I could do for H2S while maintaining old tests. Used INCREMENTAL reactions
This commit is contained in:
David Parkhurst
parent
8be1ba8327
commit
13ec2fcd3e
16
gases.cpp
16
gases.cpp
@ -101,7 +101,7 @@ build_fixed_volume_gas(void)
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}
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/* All elements in gas */
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for (j = 0; j < count_elts; j++)
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for (j = 0; j < (int) count_elts; j++)
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{
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unknown_ptr = NULL;
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if (strcmp(elt_list[j].elt->name, "H") == 0)
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@ -149,7 +149,7 @@ build_fixed_volume_gas(void)
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output_msg(sformatf( "\n\tJacobian summations %s.\n\n",
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phase_ptr->name));
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}
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for (j = 0; j < count_elts; j++)
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for (j = 0; j < (int) count_elts; j++)
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{
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unknown_ptr = NULL;
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if (strcmp(elt_list[j].elt->name, "H") == 0)
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@ -438,10 +438,14 @@ calc_PR(void)
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a_aa *= 0.81; // Soreide and Whitson, 1992, FPE 77, 217
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else if (!strcmp(phase_ptr1->name, "H2S(g)") || !strcmp(phase_ptr1->name, "H2Sg(g)"))
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a_aa *= 0.81;
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else if (!strcmp(phase_ptr1->name, "CH4(g)") || !strcmp(phase_ptr1->name, "Mtg(g)"))
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else if (!strcmp(phase_ptr1->name, "CH4(g)") || !strcmp(phase_ptr1->name, "Mtg(g)") || !strcmp(phase_ptr1->name, "Methane(g)"))
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a_aa *= 0.51;
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else if (!strcmp(phase_ptr1->name, "N2(g)") || !strcmp(phase_ptr1->name, "Ntg(g)"))
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a_aa *= 0.51;
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else if (!strcmp(phase_ptr1->name, "Ethane(g)"))
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a_aa *= 0.51;
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else if (!strcmp(phase_ptr1->name, "Propane(g)"))
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a_aa *= 0.45;
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}
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if (!strcmp(phase_ptr1->name, "H2O(g)"))
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{
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@ -449,10 +453,14 @@ calc_PR(void)
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a_aa *= 0.81;
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else if (!strcmp(phase_ptr->name, "H2S(g)") || !strcmp(phase_ptr->name, "H2Sg(g)"))
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a_aa *= 0.81;
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else if (!strcmp(phase_ptr->name, "CH4(g)") || !strcmp(phase_ptr->name, "Mtg(g)"))
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else if (!strcmp(phase_ptr->name, "CH4(g)") || !strcmp(phase_ptr->name, "Mtg(g)") || !strcmp(phase_ptr->name, "Methane(g)"))
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a_aa *= 0.51;
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else if (!strcmp(phase_ptr->name, "N2(g)") || !strcmp(phase_ptr->name, "Ntg(g)"))
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a_aa *= 0.51;
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else if (!strcmp(phase_ptr->name, "Ethane(g)"))
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a_aa *= 0.51;
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else if (!strcmp(phase_ptr->name, "Propane(g)"))
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a_aa *= 0.45;
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}
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a_aa_sum += phase_ptr->fraction_x * phase_ptr1->fraction_x * a_aa;
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a_aa_sum2 += phase_ptr1->fraction_x * a_aa;
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12
model.cpp
12
model.cpp
@ -2613,13 +2613,12 @@ calc_gas_pressures(void)
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V_m = (2. * gas_phase_ptr->Get_v_m() + V_m) / 3;
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else
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V_m = (1. * gas_phase_ptr->Get_v_m() + V_m) / 2;
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if (iterations > 99 && numerical_fixed_volume == false)
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if ((pitzer_model || iterations > 99) && numerical_fixed_volume == false)
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{
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//V_m *= 1; /* debug */
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numerical_fixed_volume = true;
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//switch_numerical = true;
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warning_msg
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("Numerical method failed, switching to numerical derivatives.");
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if (!pitzer_model) warning_msg("Numerical method failed, switching to numerical derivatives.");
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prep();
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//switch_numerical = false;
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}
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@ -3227,12 +3226,12 @@ reset(void)
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}
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else if (x[i]->type == GAS_MOLES)
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{
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up = 10. * x[i]->moles;
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up = 1000. * x[i]->moles;
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if (up <= 0.0)
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up = 1e-1;
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if (up >= 1.0)
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up = 1.;
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down = 0.3*x[i]->moles;
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down = x[i]->moles;
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}
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else if (x[i]->type == SS_MOLES)
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{
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@ -5425,7 +5424,8 @@ numerical_jacobian(void)
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case GAS_MOLES:
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if (gas_in == FALSE)
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continue;
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d2 = d * 20 * x[i]->moles;
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d2 = (x[i]->moles > 1 ? 1 : 20);
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d2 *= d * x[i]->moles;
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if (d2 < 1e-14)
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d2 = 1e-14;
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x[i]->moles += d2;
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257
pitzer.cpp
257
pitzer.cpp
@ -1955,140 +1955,35 @@ jacobian_pz(void)
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LDBLE d, d1, d2;
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int i, j;
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Restart:
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//molalities(TRUE);
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//if (full_pitzer == TRUE)
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// pitzer();
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//mb_sums();
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//residuals();
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calculating_deriv = 1;
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if (use.Get_gas_phase_ptr() != NULL)
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{
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cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr();
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for (size_t i = 0; i < use.Get_gas_phase_ptr()->Get_gas_comps().size(); i++)
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base_gas_phase = *gas_phase_ptr;
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base_phases.resize(gas_phase_ptr->Get_gas_comps().size());
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for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++)
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{
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const cxxGasComp* gas_comp_ptr = &(gas_phase_ptr->Get_gas_comps()[i]);
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class phase* phase_ptr = phase_bsearch(gas_comp_ptr->Get_phase_name().c_str(), &j, FALSE);
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phase_ptrs.push_back(phase_ptr);
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base_phases[i] = *phase_ptr;
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}
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//base_gas_moles.resize(gas_phase_ptr->Get_gas_comps().size(), 0.0);
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base_phases.resize(gas_phase_ptr->Get_gas_comps().size());
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}
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// Debugging
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//output_msg("\n\nBefore jacobian_pz===================================================\n");
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//print_all();
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calculating_deriv = 1;
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Restart:
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size_t pz_max_unknowns = max_unknowns;
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//k_temp(tc_x, patm_x);
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//if (full_pitzer == TRUE)
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//{
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// molalities(TRUE);
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// pitzer();
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// residuals();
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//}
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if (full_pitzer == TRUE)
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{
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molalities(TRUE);
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pitzer();
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residuals();
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}
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base.resize(count_unknowns);
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base_x.resize(count_unknowns, 0.0);
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for (size_t i1 = 0; i1 < count_unknowns; i1++)
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for (i = 0; i < count_unknowns; i++)
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{
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//base[i1] = residual[i1];
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switch (x[i1]->type)
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{
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case MB:
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case ALK:
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case CB:
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case SOLUTION_PHASE_BOUNDARY:
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case EXCH:
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case SURFACE:
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case SURFACE_CB:
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case SURFACE_CB1:
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case SURFACE_CB2:
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case AH2O:
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base_x[i1] = x[i1]->master[0]->s->la;
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break;
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case PITZER_GAMMA:
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base_x[i1] = x[i1]->s->lg;
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break;
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case MH2O:
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base_x[i1] = mass_water_aq_x;
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base_mass_water_bulk_x = mass_water_bulk_x;
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base_moles_h2o = x[i1]->master[0]->s->moles;
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break;
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case MH:
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base_x[i1] = s_eminus->la;
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break;
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case GAS_MOLES:
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base_x[i1] = x[i1]->moles;
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for (size_t g = 0; g < use.Get_gas_phase_ptr()->Get_gas_comps().size(); g++)
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{
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//base_gas_moles[g] = phase_ptrs[g]->moles_x;
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base_phases[g] = *phase_ptrs[g];
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}
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break;
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case MU:
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base_x[i1] = mu_x;
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break;
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case PP:
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continue;
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break;
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case SS_MOLES:
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break;
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}
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base[i] = residual[i];
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}
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//molalities(TRUE);
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//if (full_pitzer == TRUE)
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// pitzer();
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//mb_sums();
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//residuals();
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for (size_t i1 = 0; i1 < count_unknowns; i1++)
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{
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base[i1] = residual[i1];
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}
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for (size_t i1 = 0; i1 < count_unknowns; i1++)
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{
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switch (x[i1]->type)
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{
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case MB:
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case ALK:
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case CB:
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case SOLUTION_PHASE_BOUNDARY:
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case EXCH:
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case SURFACE:
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case SURFACE_CB:
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case SURFACE_CB1:
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case SURFACE_CB2:
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case AH2O:
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x[i1]->master[0]->s->la = base_x[i1];
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break;
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case PITZER_GAMMA:
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x[i1]->s->lg = base_x[i1];
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break;
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case MH2O:
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mass_water_aq_x = base_x[i1];
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mass_water_bulk_x = base_mass_water_bulk_x;
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x[i1]->master[0]->s->moles = base_moles_h2o;
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break;
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case MH:
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s_eminus->la = base_x[i1];
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break;
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case GAS_MOLES:
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x[i1]->moles = base_x[i1];
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for (size_t g = 0; g < base_gas_moles.size(); g++)
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{
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//phase_ptrs[g]->moles_x = base_gas_moles[g];
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*phase_ptrs[g] = base_phases[g];
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}
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break;
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case MU:
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mu_x = base_x[i1];
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gammas_pz(false);
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break;
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case PP:
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continue;
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break;
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case SS_MOLES:
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break;
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}
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}
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d = 0.001;
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d = 0.0001;
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d1 = d * LOG_10;
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d2 = 0;
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for (i = 0; i < count_unknowns; i++)
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@ -2148,10 +2043,9 @@ Restart:
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case GAS_MOLES:
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if (gas_in == FALSE)
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continue;
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d2 = d * 30 * x[i]->moles;
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d2 = (d2 < ineq_tol ? ineq_tol : d2);
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//if (d2 < 1e-14)
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// d2 = 1e-14;
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d2 = d * x[i]->moles;
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if (d2 < 1e-14)
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d2 = 1e-14;
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x[i]->moles += d2;
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break;
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case MU:
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@ -2197,74 +2091,67 @@ Restart:
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if (x[i]->type == MH2O) // DL_pitz
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my_array[(size_t)j * (count_unknowns + 1) + (size_t)i] *= mass_water_aq_x;
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}
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for (size_t i1 = 0; i1 < count_unknowns; i1++)
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switch (x[i]->type)
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{
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switch (x[i1]->type)
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case MB:
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case ALK:
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case CB:
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case SOLUTION_PHASE_BOUNDARY:
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case EXCH:
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case SURFACE:
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case SURFACE_CB:
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case SURFACE_CB1:
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case SURFACE_CB2:
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case AH2O:
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x[i]->master[0]->s->la -= d;
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break;
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case MH:
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s_eminus->la -= d;
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if (my_array[(size_t)i * (count_unknowns + 1) + (size_t)i] == 0)
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{
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case MB:
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case ALK:
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case CB:
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case SOLUTION_PHASE_BOUNDARY:
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case EXCH:
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case SURFACE:
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case SURFACE_CB:
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case SURFACE_CB1:
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case SURFACE_CB2:
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case AH2O:
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x[i1]->master[0]->s->la = base_x[i1];
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break;
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case PITZER_GAMMA:
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x[i1]->s->lg = base_x[i1];
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break;
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case MH2O:
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mass_water_aq_x = base_x[i1];
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mass_water_bulk_x = base_mass_water_bulk_x;
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x[i1]->master[0]->s->moles = base_moles_h2o;
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break;
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case MH:
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s_eminus->la = base_x[i1];
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break;
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case GAS_MOLES:
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x[i1]->moles = base_x[i1];
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for (size_t g = 0; g < base_gas_moles.size(); g++)
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{
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//phase_ptrs[g]->moles_x = base_gas_moles[g];
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*phase_ptrs[g] = base_phases[g];
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}
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break;
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case MU:
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mu_x = base_x[i1];
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gammas_pz(false);
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break;
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case PP:
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my_array[(size_t)i * (count_unknowns + 1) + (size_t)i] =
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exp(s_h2->lm * LOG_10) * 2;
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}
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break;
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case PITZER_GAMMA:
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x[i]->s->lg -= d;
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break;
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case MH2O:
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//mass_water_aq_x /= (1 + d);
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//x[i]->master[0]->s->moles = mass_water_aq_x / gfw_water;
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//break;
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//DL_pitz
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mass_water_aq_x -= d1;
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if (use.Get_surface_in() && dl_type_x == cxxSurface::DONNAN_DL)
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mass_water_bulk_x -= d1;
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x[i]->master[0]->s->moles = mass_water_aq_x / gfw_water;
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break;
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case MU:
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mu_x -= d2;
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//k_temp(tc_x, patm_x);
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gammas_pz(false);
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break;
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case GAS_MOLES:
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if (gas_in == FALSE)
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continue;
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break;
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case SS_MOLES:
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break;
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}
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}
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}
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//molalities(TRUE);
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//if (full_pitzer == TRUE)
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// pitzer();
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//mb_sums();
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//residuals();
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// Debugging
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//output_msg("\n\nAfter jacobian_pz--------------------------------------------------------\n");
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//print_all();
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for (i = 0; i < count_unknowns; i++)
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{
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if (residual[i] != base[i])
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{
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if (fabs(2.0 * (residual[i] - base[i]) / (residual[i] + base[i])) > 0.1)
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x[i]->moles -= d2;
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*use.Get_gas_phase_ptr() = base_gas_phase;
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for (size_t g = 0; g < base_phases.size(); g++)
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{
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//std::cerr << i << " " << residual[i] << " " << base[i] << std::endl;
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//output_flush();
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*phase_ptrs[g] = base_phases[g];
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}
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residual[i] = base[i];
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my_array[((size_t)i + 1) * (count_unknowns + 1) - 1] = residual[i];
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break;
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case SS_MOLES:
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delta[i] = -d2;
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reset();
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break;
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}
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}
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molalities(TRUE);
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if (full_pitzer == TRUE)
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pitzer();
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mb_sums();
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residuals();
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base.clear();
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calculating_deriv = 0;
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return OK;
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