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iphreeqc/phreeqcpp/step.cpp
Darth Vader aa9d98adea Squashed 'src/' changes from 1f19e989..74f96d02 
74f96d02 Merge commit '301276613dd66ac3d604656ae135d9087e98ad69'
30127661 Squashed 'phreeqcpp/' changes from 8c0d001..455b49c

git-subtree-dir: src
git-subtree-split: 74f96d02a5434ba7c95660cd2fa8a2dac4c7a132
2024-10-22 01:05:31 +00:00

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#include "Phreeqc.h"
#include "phqalloc.h"
#include "Utils.h"
#include "StorageBin.h"
#include "Solution.h"
#include "PPassemblage.h"
#include "SSassemblage.h"
#include "SS.h"
#include "NameDouble.h"
#include "Temperature.h"
#include "cxxMix.h"
#include "Exchange.h"
#include "GasPhase.h"
#include "Reaction.h"
#include "PPassemblage.h"
#include "SSassemblage.h"
#include "cxxKinetics.h"
#if defined(PHREEQCI_GUI)
#ifdef _DEBUG
#define new DEBUG_NEW
#undef THIS_FILE
static char THIS_FILE[] = __FILE__;
#endif
#endif
/* ---------------------------------------------------------------------- */
int Phreeqc::
step(LDBLE step_fraction)
/* ---------------------------------------------------------------------- */
{
/*
* zero global solution, add solution or mixture, add exchange,
* add surface, add gas phase, add solid solutions,
* set temperature, and add reaction.
* Ensure all elements
* included in any of these are present in small amounts.
* Save result as n_user -1.
*/
LDBLE difftemp;
int step_number;
cxxPPassemblage *pp_assemblage_save = NULL;
cxxSSassemblage *ss_assemblage_save = NULL;
/*
* Zero out global solution data
*/
xsolution_zero();
/*
* Set reaction to zero
*/
step_x = 0.0;
step_number = reaction_step;
/*
* Mixing or solution
*/
if (use.Get_mix_ptr() != NULL)
{
add_mix(use.Get_mix_ptr());
int n = use.Get_n_mix_user_orig();
if (n == 0 || n == count_cells + 1)
{
cxxSolution *solution_ptr = Utilities::Rxn_find(Rxn_solution_map, n);
if (solution_ptr != NULL && !solution_ptr->Get_new_def())
potV_x = solution_ptr->Get_potV();
}
}
else if (use.Get_solution_ptr() != NULL)
{
add_solution(use.Get_solution_ptr(), 1.0, 1.0);
potV_x = use.Get_solution_ptr()->Get_potV();
cell_no = use.Get_n_solution_user();
}
else
{
input_error++;
error_msg("Neither mixing nor an initial solution have "
"been defined in reaction step.", STOP);
}
/*
* Reaction
*/
if (use.Get_reaction_ptr() != NULL)
{
add_reaction( use.Get_reaction_ptr(), step_number, step_fraction);
}
/*
* Kinetics
*/
if (use.Get_kinetics_ptr() != NULL)
{
add_kinetics(use.Get_kinetics_ptr());
}
/*
* Exchange
*/
if (use.Get_exchange_ptr() != NULL)
{
add_exchange(use.Get_exchange_ptr());
}
/*
* Surface
*/
if (use.Get_surface_ptr() != NULL)
{
add_surface(use.Get_surface_ptr());
}
/*
* Gases
*/
if (use.Get_gas_phase_ptr() != NULL)
{
cxxGasPhase * gas_phase_ptr = use.Get_gas_phase_ptr();
add_gas_phase(gas_phase_ptr);
}
/*
* Temperature
*/
if (use.Get_temperature_ptr() != NULL)
{
cxxTemperature *t_ptr = use.Get_temperature_ptr();
tc_x = t_ptr->Temperature_for_step(step_number);
}
if ((state == TRANSPORT) && (transport_step != 0) &&
(cell > 0) && (cell != count_cells + 1)) // ** needs potV correction
{
difftemp = tc_x - cell_data[cell].temp;
cell_data[cell].temp += difftemp / tempr;
tc_x = cell_data[cell].temp;
}
/*
* Pressure
*/
if (use.Get_pressure_ptr() != NULL)
{
cxxPressure *p_ptr = use.Get_pressure_ptr();
patm_x = p_ptr->Pressure_for_step(step_number);
}
/*
* Pure phases and solid solutions are added to avoid
* zero or negative concentrations
*/
/*
* Pure phases
*/
if (use.Get_pp_assemblage_ptr() != NULL)
{
cxxPPassemblage * pp_assemblage_ptr = use.Get_pp_assemblage_ptr();
pp_assemblage_save = new cxxPPassemblage(*pp_assemblage_ptr);
add_pp_assemblage(pp_assemblage_ptr);
}
/*
* Solid solutions
*/
if (use.Get_ss_assemblage_ptr() != NULL)
{
ss_assemblage_save = new cxxSSassemblage(*use.Get_ss_assemblage_ptr());
add_ss_assemblage(use.Get_ss_assemblage_ptr());
}
/*
* Check that elements are available for gas components,
* pure phases, and solid solutions
*/
if (use.Get_gas_phase_ptr() != NULL)
{
cxxGasPhase * gas_phase_ptr = use.Get_gas_phase_ptr();
gas_phase_check(gas_phase_ptr);
}
if (use.Get_pp_assemblage_ptr() != NULL)
{
cxxPPassemblage * pp_assemblage_ptr = use.Get_pp_assemblage_ptr();
pp_assemblage_check(pp_assemblage_ptr);
}
if (use.Get_ss_assemblage_ptr() != NULL)
{
ss_assemblage_check(use.Get_ss_assemblage_ptr());
}
/*
* Check that element moles are >= zero
*/
if (solution_check() == MASS_BALANCE)
{
/* reset moles and deltas */
if (use.Get_pp_assemblage_ptr() != NULL)
{
Rxn_pp_assemblage_map[pp_assemblage_save->Get_n_user()] = *pp_assemblage_save;
use.Set_pp_assemblage_ptr(Utilities::Rxn_find(Rxn_pp_assemblage_map, pp_assemblage_save->Get_n_user()));
}
if (use.Get_ss_assemblage_ptr() != NULL)
{
Rxn_ss_assemblage_map[ss_assemblage_save->Get_n_user()] = *ss_assemblage_save;
use.Set_ss_assemblage_ptr(Utilities::Rxn_find(Rxn_ss_assemblage_map, ss_assemblage_save->Get_n_user()));
}
if (pp_assemblage_save != NULL)
{
delete pp_assemblage_save;
pp_assemblage_save = NULL;
}
if (ss_assemblage_save != NULL)
{
delete ss_assemblage_save;
ss_assemblage_save = NULL;
}
return (MASS_BALANCE);
}
/*
* Copy global into solution n_user = -1
*/
xsolution_save(-1);
step_save_surf(-1);
step_save_exch(-1);
/*
* Clean up temporary space
*/
if (pp_assemblage_save != NULL)
{
delete pp_assemblage_save;
pp_assemblage_save = NULL;
}
if (ss_assemblage_save != NULL)
{
delete ss_assemblage_save;
ss_assemblage_save = NULL;
}
//
// Solution -1 has sum of solution/mix, exchange, surface, gas_phase
// reaction, kinetics
//
// Determine system totals, calculate maximum mineral precipitation
if (use.Get_pp_assemblage_in() || use.Get_ss_assemblage_in())
{
cxxStorageBin sys_bin(phrq_io);
cxxSolution *sol = Utilities::Rxn_find(Rxn_solution_map, -1);
cxxSolution soln(*sol);
sys_bin.Set_Solution(-1, soln);
if (use.Get_pp_assemblage_in())
{
sys_bin.Set_PPassemblage(-1, use.Get_pp_assemblage_ptr());
}
if (use.Get_ss_assemblage_in())
{
sys_bin.Set_SSassemblage(-1, *use.Get_ss_assemblage_ptr());
}
sys_bin.Set_System(-1);
sys_bin.Get_System().totalize(this);
cxxNameDouble sys_tots = sys_bin.Get_System().Get_Totals();
if (use.Get_pp_assemblage_in())
{
cxxPPassemblage *pp_assemblage_ptr = sys_bin.Get_PPassemblage(-1);
std::map<std::string, cxxPPassemblageComp>::iterator it;
it = pp_assemblage_ptr->Get_pp_assemblage_comps().begin();
for ( ; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++)
{
int n;
class phase *p_ptr = phase_bsearch((it->first).c_str(), &n, FALSE);
const class elt_list *e_ptr;
LDBLE min = 1e10;
for (e_ptr = &p_ptr->next_elt[0]; e_ptr->elt != NULL; e_ptr++)
{
std::string e(e_ptr->elt->primary->elt->name);
cxxNameDouble::iterator st = sys_tots.find(e.c_str());
if (st != sys_tots.end())
{
LDBLE m1 = st->second / e_ptr->coef;
if (m1 < min) min = m1;
}
}
p_ptr->delta_max = min;
}
}
if (use.Get_ss_assemblage_in())
{
cxxSSassemblage *ss_assemblage_ptr = sys_bin.Get_SSassemblage(-1);
std::vector<cxxSS *> ss_ptrs = ss_assemblage_ptr->Vectorize();
for (size_t j = 0; j < ss_ptrs.size(); j++)
{
cxxSS * ss_ptr = ss_ptrs[j];
for (size_t k = 0; k < ss_ptr->Get_ss_comps().size(); k++)
{
cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[k]);
int n;
class phase *p_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &n, FALSE);
const class elt_list *e_ptr;
LDBLE min = 1e10;
for (e_ptr = &p_ptr->next_elt[0]; e_ptr->elt != NULL; e_ptr++)
{
std::string e(e_ptr->elt->primary->elt->name);
cxxNameDouble::iterator st = sys_tots.find(e.c_str());
if (st != sys_tots.end())
{
LDBLE m1 = st->second / e_ptr->coef;
if (m1 < min)
{
min = m1;
}
}
}
p_ptr->delta_max = min;
}
}
}
}
return (OK);
}
/* ---------------------------------------------------------------------- */
int Phreeqc::
xsolution_zero(void)
/* ---------------------------------------------------------------------- */
{
/*
* Zero out _x variables, master->totals, and species->la
*/
int i;
/*
* Zero totals in master structures
*/
new_x = FALSE;
tc_x = 0.0;
patm_x = 0;
potV_x = 0;
ph_x = 0.0;
solution_pe_x = 0.0;
mu_x = 0.0;
ah2o_x = 0.0;
viscos = 0.0;
viscos_0 = 0.0;
density_x = 0.0;
total_h_x = 0.0;
total_o_x = 0.0;
cb_x = 0.0;
mass_water_aq_x = 0.0;
units_x = moles_per_kilogram_string;
for (i = 0; i < (int)master.size(); i++)
{
master[i]->total = 0.0;
master[i]->total_primary = 0.0;
master[i]->s->la = 0.0;
}
if (pitzer_model == TRUE || sit_model == TRUE)
{
for (i = 0; i < (int)s.size(); i++)
{
s[i]->lg = 0.0;
}
}
/*
* Copy pe data (not sure this will be used
*/
/*
pe_data_free (pe_x);
pe_x = pe_data_alloc();
*/
return (OK);
}
/* ---------------------------------------------------------------------- */
int Phreeqc::
add_solution(cxxSolution *solution_ptr, LDBLE extensive, LDBLE intensive)
/* ---------------------------------------------------------------------- */
{
/*
* Accumulate solution data in master->totals and _x variables.
*
* extensive is multiplication factor for solution
* intensive is fraction of all multiplication factors for all solutions
*/
class master *master_ptr;
class species *species_ptr;
/*
* Add solution to global variables
*/
tc_x += solution_ptr->Get_tc() * intensive;
ph_x += solution_ptr->Get_ph() * intensive;
patm_x += solution_ptr->Get_patm() * intensive;
//potV_x += solution_ptr->Get_potV() * intensive;
solution_pe_x += solution_ptr->Get_pe() * intensive;
mu_x += solution_ptr->Get_mu() * intensive;
ah2o_x += solution_ptr->Get_ah2o() * intensive;
viscos += solution_ptr->Get_viscosity() * intensive;
viscos_0 += solution_ptr->Get_viscos_0() * intensive;
density_x += solution_ptr->Get_density() * intensive;
total_h_x += solution_ptr->Get_total_h() * extensive;
total_o_x += solution_ptr->Get_total_o() * extensive;
cb_x += solution_ptr->Get_cb() * extensive;
mass_water_aq_x += solution_ptr->Get_mass_water() * extensive;
/*
* Copy totals data into primary master species
*/
cxxNameDouble::iterator jit = solution_ptr->Get_totals().begin();
for ( ; jit != solution_ptr->Get_totals().end(); jit++)
{
master_ptr = master_bsearch_primary(jit->first.c_str());
if (master_ptr != NULL)
{
master_ptr->total += jit->second * extensive;
}
else
{
input_error++;
error_msg(sformatf("Undefined element in solution, %s\n", jit->first.c_str()), CONTINUE);
}
}
/*
* Accumulate initial guesses for activities
*/
jit = solution_ptr->Get_master_activity().begin();
for ( ; jit != solution_ptr->Get_master_activity().end(); jit++)
{
{
master_ptr = master_bsearch(jit->first.c_str());
if (master_ptr != NULL)
{
master_ptr->s->la += jit->second * intensive;
}
}
}
/*
* Accumulate initial guesses for log gamma
*/
if (pitzer_model == TRUE || sit_model == TRUE)
{
jit = solution_ptr->Get_species_gamma().begin();
for ( ; jit != solution_ptr->Get_species_gamma().end(); jit++)
{
species_ptr = s_search(jit->first.c_str());
if (species_ptr != NULL)
{
species_ptr->lg += jit->second * intensive;
}
}
}
return (OK);
}
/* ---------------------------------------------------------------------- */
int Phreeqc::
add_exchange(cxxExchange *exchange_ptr)
/* ---------------------------------------------------------------------- */
{
/*
* Accumulate exchange data in master->totals and _x variables.
*/
class master *master_ptr;
if (exchange_ptr == NULL)
return (OK);
/*
* Add element concentrations on exchanger to master species totals
*/
for (size_t i = 0; i < exchange_ptr->Get_exchange_comps().size(); i++)
{
cxxExchComp comp_ref = exchange_ptr->Get_exchange_comps()[i];
cxxNameDouble nd(comp_ref.Get_totals());
cxxNameDouble::iterator it = nd.begin();
for ( ; it != nd.end(); it++)
{
class element *elt_ptr = element_store(it->first.c_str());
LDBLE coef = it->second;
assert(elt_ptr != NULL && elt_ptr->primary != NULL);
master_ptr = elt_ptr->primary;
if (master_ptr->s == s_hplus)
{
total_h_x += coef;
}
else if (master_ptr->s == s_h2o)
{
total_o_x += coef;
}
else
{
master_ptr->total += coef;
}
}
}
if (exchange_ptr->Get_new_def())
{
for (int i = 0; i < (int)master.size(); i++)
{
if (master[i]->type == EX && master[i]->total > 0)
{
master[i]->s->la = log10(0.1 * master[i]->total);
}
}
}
else
{
for (size_t i = 0; i < exchange_ptr->Get_exchange_comps().size(); i++)
{
cxxExchComp &comp_ref = exchange_ptr->Get_exchange_comps()[i];
cxxNameDouble nd(comp_ref.Get_totals());
cxxNameDouble::iterator it = nd.begin();
for ( ; it != nd.end(); it++)
{
class element *elt_ptr = element_store(it->first.c_str());
assert(elt_ptr->master);
if (elt_ptr->master->type == EX)
{
elt_ptr->master->s->la = comp_ref.Get_la();
}
}
cb_x += comp_ref.Get_charge_balance();
}
}
return (OK);
}
/* ---------------------------------------------------------------------- */
int Phreeqc::
add_surface(cxxSurface *surface_ptr)
/* ---------------------------------------------------------------------- */
{
/*
* Accumulate surface data in master->totals and _x variables.
*/
if (surface_ptr == NULL)
return (OK);
/*
* Add element concentrations on surface to master species totals
*/
dl_type_x = surface_ptr->Get_dl_type();
for (size_t i = 0; i < surface_ptr->Get_surface_comps().size(); i++)
{
cxxSurfaceComp *comp_ptr = &(surface_ptr->Get_surface_comps()[i]);
class element *elt_ptr = element_store(comp_ptr->Get_master_element().c_str());
if (elt_ptr->master == NULL)
{
error_msg(sformatf("Data not defined for master in SURFACE, %s\n", comp_ptr->Get_formula().c_str()), STOP);
}
class master *master_i_ptr = elt_ptr->master;
if (surface_ptr->Get_type() == cxxSurface::NO_EDL)
{
cb_x += comp_ptr->Get_charge_balance();
}
if (!surface_ptr->Get_new_def())
{
master_i_ptr->s->la = comp_ptr->Get_la();
}
/*
* Add surface and specifically sorbed elements
*/
cxxNameDouble::iterator jit;
for (jit = comp_ptr->Get_totals().begin(); jit != comp_ptr->Get_totals().end(); jit++)
{
LDBLE coef = jit->second;
class element *elt_j_ptr = element_store(jit->first.c_str());
class master *master_j_ptr = elt_j_ptr->primary;
if (master_j_ptr == NULL)
{
input_error++;
error_string = sformatf( "Element not defined in database, %s.",
elt_j_ptr->name);
error_msg(error_string, STOP);
}
if (master_j_ptr->s == s_hplus)
{
total_h_x += coef;
}
else if (master_j_ptr->s == s_h2o)
{
total_o_x += coef;
}
else
{
master_j_ptr->total += coef;
}
}
}
if (surface_ptr->Get_type() != cxxSurface::DDL && surface_ptr->Get_type() != cxxSurface::CCM && surface_ptr->Get_type() != cxxSurface::CD_MUSIC)
return (OK);
for (size_t i = 0; i < surface_ptr->Get_surface_charges().size(); i++)
{
cxxSurfaceCharge *charge_ptr = &(surface_ptr->Get_surface_charges()[i]);
if (surface_ptr->Get_type() == cxxSurface::DDL || surface_ptr->Get_type() == cxxSurface::CCM || surface_ptr->Get_type() == cxxSurface::CD_MUSIC)
{
cb_x += charge_ptr->Get_charge_balance();
}
if (!surface_ptr->Get_new_def())
{
class master *master_ptr = surface_get_psi_master(charge_ptr->Get_name().c_str(), SURF_PSI);
master_ptr->s->la = charge_ptr->Get_la_psi();
}
/*
* Add diffuse layer elements (including water in Debye layer)
*/
if (surface_ptr->Get_dl_type() != cxxSurface::NO_DL && !surface_ptr->Get_new_def())
{
cxxNameDouble::const_iterator jit;
for (jit = charge_ptr->Get_diffuse_layer_totals().begin(); jit != charge_ptr->Get_diffuse_layer_totals().end(); jit++)
{
LDBLE coef = jit->second;
class element *elt_j_ptr = element_store(jit->first.c_str());
class master * master_j_ptr = elt_j_ptr->master;
if (master_j_ptr->s == s_hplus)
{
total_h_x += coef;
}
else if (master_j_ptr->s == s_h2o)
{
total_o_x += coef;
}
else
{
master_j_ptr->total += coef;
}
}
}
}
return (OK);
}
/* ---------------------------------------------------------------------- */
int Phreeqc::
add_mix(cxxMix *mix_ptr)
/* ---------------------------------------------------------------------- */
{
/*
* calls add_solution to accumulate all data in master->totals
* and other variables.
*/
LDBLE sum_fractions, intensive, extensive;
LDBLE sum_fractions_water=0, sum_positive_water=0, intensive_water=0, extensive_water=0;
cxxSolution *solution_ptr;
int count_positive;
LDBLE sum_positive;
if (mix_ptr == NULL)
return (OK);
if (mix_ptr->Get_mixComps().size() == 0)
return (OK);
sum_fractions = 0.0;
sum_positive = 0.0;
count_positive = 0;
std::map<int, LDBLE>::const_iterator it;
for (it = mix_ptr->Get_mixComps().begin(); it != mix_ptr->Get_mixComps().end(); it++)
{
solution_ptr = Utilities::Rxn_find(Rxn_solution_map, it->first);
if (solution_ptr == NULL)
{
error_string = sformatf("Mix solution not found, %d.",
it->first);
error_msg(error_string, CONTINUE);
input_error++;
continue;
}
sum_fractions += it->second;
sum_fractions_water += it->second * solution_ptr->Get_mass_water();
if (it->second > 0)
{
sum_positive += it->second;
sum_positive_water += it->second * solution_ptr->Get_mass_water();
count_positive++;
}
}
for (it = mix_ptr->Get_mixComps().begin(); it != mix_ptr->Get_mixComps().end(); it++)
{
solution_ptr = Utilities::Rxn_find(Rxn_solution_map, it->first);
if (solution_ptr == NULL)
{
error_string = sformatf( "Mix solution not found, %d.",
it->first);
error_msg(error_string, CONTINUE);
input_error++;
continue;
}
extensive = it->second;
extensive_water = it->second * solution_ptr->Get_mass_water();
intensive = extensive / sum_fractions;
intensive_water = extensive_water / sum_fractions_water;
if (count_positive < (int) mix_ptr->Get_mixComps().size())
{
if (it->second > 0)
{
intensive = extensive / sum_positive;
intensive_water = extensive_water / sum_positive_water;
}
else
{
intensive = 0;
}
}
add_solution(solution_ptr, extensive, intensive_water);
}
return (OK);
}
#ifdef SKIP_ERROR
/* ---------------------------------------------------------------------- */
int Phreeqc::
add_mix(cxxMix* mix_ptr)
/* ---------------------------------------------------------------------- */
{
/*
* calls add_solution to accumulate all data in master->totals
* and other variables.
*/
LDBLE sum_fractions, intensive, extensive;
cxxSolution* solution_ptr;
int count_positive;
LDBLE sum_positive;
if (mix_ptr == NULL)
return (OK);
if (mix_ptr->Get_mixComps().size() == 0)
return (OK);
sum_fractions = 0.0;
sum_positive = 0.0;
count_positive = 0;
std::map<int, LDBLE>::const_iterator it;
for (it = mix_ptr->Get_mixComps().begin(); it != mix_ptr->Get_mixComps().end(); it++)
{
sum_fractions += it->second;
if (it->second > 0)
{
sum_positive += it->second;
count_positive++;
}
}
for (it = mix_ptr->Get_mixComps().begin(); it != mix_ptr->Get_mixComps().end(); it++)
{
solution_ptr = Utilities::Rxn_find(Rxn_solution_map, it->first);
if (solution_ptr == NULL)
{
error_string = sformatf("Mix solution not found, %d.",
it->first);
error_msg(error_string, CONTINUE);
input_error++;
continue;
}
extensive = it->second;
intensive = extensive / sum_fractions;
if (count_positive < (int)mix_ptr->Get_mixComps().size())
{
if (it->second > 0)
{
intensive = extensive / sum_positive;
}
else
{
intensive = 0;
}
}
add_solution(solution_ptr, extensive, intensive);
}
return (OK);
}
#endif
/* ---------------------------------------------------------------------- */
int Phreeqc::
add_pp_assemblage(cxxPPassemblage *pp_assemblage_ptr)
/* ---------------------------------------------------------------------- */
{
/*
* Add a small amount of each phase if necessary to insure
* all elements exist in solution.
*/
int i;
LDBLE amount_to_add, total;
char token[MAX_LENGTH];
const char* cptr;
class master *master_ptr;
if (check_pp_assemblage(pp_assemblage_ptr) == OK)
return (OK);
/*
* Go through list and generate list of elements and
* coefficient of elements in reaction
*/
count_elts = 0;
paren_count = 0;
/*
* Check that all elements are in solution for phases with greater than zero mass
*/
std::map<std::string, cxxPPassemblageComp>::iterator it;
it = pp_assemblage_ptr->Get_pp_assemblage_comps().begin();
for ( ; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++)
{
cxxPPassemblageComp * comp_ptr = &(it->second);
if (comp_ptr->Get_precipitate_only()) continue;
int l;
class phase * phase_ptr = phase_bsearch(it->first.c_str(), &l, FALSE);
count_elts = 0;
paren_count = 0;
amount_to_add = 0.0;
comp_ptr->Set_delta(0.0);
if (comp_ptr->Get_add_formula().size() > 0)
{
Utilities::strcpy_safe(token, MAX_LENGTH, comp_ptr->Get_add_formula().c_str());
cptr = &(token[0]);
get_elts_in_species(&cptr, 1.0);
}
else
{
Utilities::strcpy_safe(token, MAX_LENGTH, phase_ptr->formula);
add_elt_list(phase_ptr->next_elt, 1.0);
}
if (comp_ptr->Get_moles() > 0.0)
{
for (i = 0; i < count_elts; i++)
{
master_ptr = elt_list[i].elt->primary;
if (master_ptr->s == s_hplus)
{
continue;
}
else if (master_ptr->s == s_h2o)
{
continue;
}
else if (master_ptr->total > MIN_TOTAL)
{
continue;
}
else
{
total = (-master_ptr->total + 1e-10) / elt_list[i].coef;
if (amount_to_add < total)
{
amount_to_add = total;
}
}
}
if (comp_ptr->Get_moles() < amount_to_add)
{
amount_to_add =comp_ptr->Get_moles();
}
}
if (amount_to_add > 0.0)
{
comp_ptr->Set_moles(comp_ptr->Get_moles() - amount_to_add);
comp_ptr->Set_delta(amount_to_add);
/*
* Add reaction to totals
*/
for (i = 0; i < count_elts; i++)
{
master_ptr = elt_list[i].elt->primary;
if (master_ptr->s == s_hplus)
{
total_h_x += elt_list[i].coef * amount_to_add;
}
else if (master_ptr->s == s_h2o)
{
total_o_x += elt_list[i].coef * amount_to_add;
}
else
{
master_ptr->total += elt_list[i].coef * amount_to_add;
}
}
}
}
return (OK);
}
/* ---------------------------------------------------------------------- */
int Phreeqc::
check_pp_assemblage(cxxPPassemblage *pp_assemblage_ptr)
/* ---------------------------------------------------------------------- */
{
/*
* Check list of all elements in pure_phase assemblage to see
* if all are in model. Return true if all are present,
* Return false if one or more is missing.
*/
class master *master_ptr;
cxxNameDouble nd = pp_assemblage_ptr->Get_eltList();
cxxNameDouble::iterator it;
for (it = nd.begin(); it != nd.end(); it++)
{
class element *elt_ptr = element_store(it->first.c_str());
if (elt_ptr == NULL || elt_ptr->primary == NULL)
{
return FALSE;
}
master_ptr = elt_ptr->primary;
if (master_ptr->s == s_h2o || master_ptr->s == s_hplus)
continue;
if (master_ptr->total > MIN_TOTAL)
continue;
return (FALSE);
}
return (TRUE);
}
/* ---------------------------------------------------------------------- */
int Phreeqc::
add_reaction(cxxReaction *reaction_ptr, int step_number, LDBLE step_fraction)
/* ---------------------------------------------------------------------- */
{
/*
* Add irreversible reaction
*/
char c;
class master *master_ptr;
/*
* Calculate and save reaction
*/
/* !!!!! with kinetics reaction, coeff's may change
* and reaction_calc must be called ....
*/
if (reaction_ptr == NULL)
return OK;
reaction_calc(reaction_ptr);
/*
* Step size
*/
if (incremental_reactions == FALSE)
{
if (!reaction_ptr->Get_equalIncrements() && reaction_ptr->Get_steps().size()> 0 )
{
if (step_number > (int) reaction_ptr->Get_steps().size())
{
step_x = reaction_ptr->Get_steps()[reaction_ptr->Get_steps().size() - 1];
}
else
{
step_x = reaction_ptr->Get_steps()[(size_t)step_number - 1];
}
}
else if (reaction_ptr->Get_equalIncrements() && reaction_ptr->Get_steps().size()> 0)
{
if (step_number > (int) reaction_ptr->Get_reaction_steps())
{
step_x = reaction_ptr->Get_steps()[0];
}
else
{
step_x = reaction_ptr->Get_steps()[0] *
((LDBLE) step_number) /
((LDBLE) (reaction_ptr->Get_reaction_steps()));
}
}
else
{
step_x = 0.0;
}
}
else
{
/* Incremental reactions */
if (!reaction_ptr->Get_equalIncrements() && reaction_ptr->Get_steps().size()> 0)
{
if (step_number > (int) reaction_ptr->Get_reaction_steps())
{
step_x = reaction_ptr->Get_steps()[(size_t)reaction_ptr->Get_reaction_steps() - 1];
}
else
{
step_x = reaction_ptr->Get_steps()[(size_t)step_number - 1];
}
}
else if (reaction_ptr->Get_equalIncrements() && reaction_ptr->Get_steps().size()> 0)
{
if (step_number > (int) reaction_ptr->Get_reaction_steps())
{
step_x = 0;
}
else
{
step_x = reaction_ptr->Get_steps()[0] / ((LDBLE) (reaction_ptr->Get_reaction_steps()));
}
}
else
{
step_x = 0.0;
}
}
/*
* Convert units
*/
c = reaction_ptr->Get_units().c_str()[0];
if (c == 'm')
{
step_x *= 1e-3;
}
else if (c == 'u')
{
step_x *= 1e-6;
}
else if (c == 'n')
{
step_x *= 1e-9;
}
/*
* Add reaction to totals
*/
cxxNameDouble::const_iterator it = reaction_ptr->Get_elementList().begin();
for ( ; it != reaction_ptr->Get_elementList().end(); it++)
{
class element * elt_ptr = element_store(it->first.c_str());
LDBLE coef = it->second;
if (elt_ptr == NULL)
{
assert (false);
}
else
{
master_ptr = elt_ptr->primary;
if (master_ptr == NULL)
{
// error msg has been called in reaction_calc
continue;
}
if (master_ptr->s == s_hplus)
{
total_h_x += coef * step_x * step_fraction;
}
else if (master_ptr->s == s_h2o)
{
total_o_x += coef * step_x * step_fraction;
}
else
{
master_ptr->total += coef * step_x * step_fraction;
}
}
}
return (OK);
}
/* ---------------------------------------------------------------------- */
int Phreeqc::
reaction_calc(cxxReaction *reaction_ptr)
/* ---------------------------------------------------------------------- */
{
/*
* Go through irreversible reaction initially to
* determine a list of elements and amounts in
* the reaction.
*/
int return_value;
LDBLE coef;
const char* cptr;
class phase *phase_ptr;
/*
* Go through list and generate list of elements and
* coefficient of elements in reaction
*/
return_value = OK;
count_elts = 0;
paren_count = 0;
cxxNameDouble nd(reaction_ptr->Get_reactantList());
cxxNameDouble::iterator it;
for (it = nd.begin(); it != nd.end(); it++)
{
coef = it->second;
int j;
phase_ptr = phase_bsearch(it->first.c_str(), &j, FALSE);
/*
* Reactant is a pure phase, copy formula into token
*/
if (phase_ptr != NULL)
{
add_elt_list(phase_ptr->next_elt, coef);
}
else
{
cptr = it->first.c_str();
get_elts_in_species(&cptr, coef);
}
}
/*
* Check that all elements are in database
*/
for (int i = 0; i < count_elts; i++)
{
if (elt_list[i].elt->master == NULL)
{
error_string = sformatf(
"Element or phase not defined in database, %s.",
elt_list[i].elt->name);
error_msg(error_string, CONTINUE);
input_error++;
return_value = ERROR;
}
}
reaction_ptr->Set_elementList(elt_list_NameDouble());
return (return_value);
}
/* ---------------------------------------------------------------------- */
int Phreeqc::
add_gas_phase(cxxGasPhase *gas_phase_ptr)
/* ---------------------------------------------------------------------- */
{
/*
* Accumulate gas data in master->totals and _x variables.
*/
int i;
class master *master_ptr;
if (gas_phase_ptr == NULL)
return (OK);
/*
* calculate reaction
*/
count_elts = 0;
paren_count = 0;
for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++)
{
cxxGasComp *gc_ptr = &(gas_phase_ptr->Get_gas_comps()[i]);
int k;
class phase *phase_ptr = phase_bsearch(gc_ptr->Get_phase_name().c_str() , &k, FALSE);
if (phase_ptr == NULL)
{
input_error++;
error_msg(sformatf("PHASE not found in database, %s\n", gc_ptr->Get_phase_name().c_str()), CONTINUE);
}
//assert(phase_ptr);
else
{
add_elt_list(phase_ptr->next_elt, gc_ptr->Get_moles());
}
}
/*
* Sort elements in reaction and combine
*/
elt_list_combine();
/*
* Add gas elements to totals
*/
for (i = 0; i < count_elts; i++)
{
master_ptr = elt_list[i].elt->primary;
if (master_ptr->s == s_hplus)
{
total_h_x += elt_list[i].coef;
}
else if (master_ptr->s == s_h2o)
{
total_o_x += elt_list[i].coef;
}
else
{
master_ptr->total += elt_list[i].coef;
}
}
if (gas_phase_ptr->Get_type() == cxxGasPhase::GP_PRESSURE && fabs(gas_phase_ptr->Get_total_p() - patm_x) > 0.01)
{
patm_x = gas_phase_ptr->Get_total_p();
k_temp(tc_x, patm_x);
}
return (OK);
}
/* ---------------------------------------------------------------------- */
int Phreeqc::
add_ss_assemblage(cxxSSassemblage *ss_assemblage_ptr)
/* ---------------------------------------------------------------------- */
{
/*
* Accumulate solid_solution data in master->totals and _x variables.
*/
int i, j, k;
LDBLE amount_to_add, total;
class master *master_ptr;
const char* cptr;
if (ss_assemblage_ptr == NULL)
return (OK);
count_elts = 0;
paren_count = 0;
/*
* Check that all elements are in solution for phases with greater than zero mass
*/
std::vector<cxxSS *> ss_ptrs = ss_assemblage_ptr->Vectorize();
for (i = 0; i < (int) ss_ptrs.size(); i++)
{
cxxSS * ss_ptr = ss_ptrs[i];
count_elts = 0;
paren_count = 0;
for (j = 0; j < (int) ss_ptr->Get_ss_comps().size(); j++)
{
cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[j]);
int l;
class phase * phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
amount_to_add = 0.0;
comp_ptr->Set_delta(0.0);
if (comp_ptr->Get_moles() > 0.0)
{
cptr = phase_ptr->formula;
count_elts = 0; // appt
get_elts_in_species(&cptr, 1.0);
for (k = 0; k < count_elts; k++)
{
master_ptr = elt_list[k].elt->primary;
if (master_ptr->s == s_hplus)
{
continue;
}
else if (master_ptr->s == s_h2o)
{
continue;
}
else if (master_ptr->total > MIN_TOTAL_SS)
{
continue;
}
else
{
total =
(-master_ptr->total + 1e-10) / elt_list[k].coef;
if (amount_to_add < total)
{
amount_to_add = total;
}
}
}
}
if (comp_ptr->Get_moles() < amount_to_add)
{
amount_to_add = comp_ptr->Get_moles();
}
if (amount_to_add > 0.0)
{
comp_ptr->Set_moles(comp_ptr->Get_moles() - amount_to_add);
comp_ptr->Set_delta(amount_to_add);
/*
* Add reaction to totals
*/
for (k = 0; k < count_elts; k++)
{
master_ptr = elt_list[k].elt->primary;
if (master_ptr->s == s_hplus)
{
total_h_x += elt_list[k].coef * amount_to_add;
}
else if (master_ptr->s == s_h2o)
{
total_o_x += elt_list[k].coef * amount_to_add;
}
else
{
master_ptr->total += elt_list[k].coef * amount_to_add;
}
}
}
}
}
return (OK);
}
/* ---------------------------------------------------------------------- */
int Phreeqc::
add_kinetics(cxxKinetics *kinetics_ptr)
/* ---------------------------------------------------------------------- */
{
/*
* Add kinetic reaction
*/
class master *master_ptr = NULL;
/*
* Add reaction to totals
*/
if (kinetics_ptr->Get_totals().size() == 0)
return (OK);
cxxNameDouble::iterator it = kinetics_ptr->Get_totals().begin();
for (; it != kinetics_ptr->Get_totals().end(); it++)
{
LDBLE coef = it->second;
class element *elt_ptr = element_store(it->first.c_str());
if (elt_ptr == NULL || (master_ptr = elt_ptr->primary) == NULL)
{
input_error++;
error_string = sformatf(
"Element %s in kinetic reaction not found in database.",
it->first.c_str());
error_msg(error_string, STOP);
}
else
{
if (master_ptr->s == s_hplus)
{
total_h_x += coef;
}
else if (master_ptr->s == s_h2o)
{
total_o_x += coef;
}
else
{
master_ptr->total += coef;
}
}
}
return (OK);
}
/* ---------------------------------------------------------------------- */
int Phreeqc::
gas_phase_check(cxxGasPhase *gas_phase_ptr)
/* ---------------------------------------------------------------------- */
{
/*
* Check for missing elements
*/
class master *master_ptr;
if (gas_phase_ptr == NULL)
return (OK);
// set gas pressure to reaction_pressure...
if (use.Get_pressure_ptr() != NULL && gas_phase_ptr->Get_type() == cxxGasPhase::GP_PRESSURE)
{
gas_phase_ptr->Set_total_p(patm_x);
k_temp(tc_x, patm_x);
}
/*
* Check that all elements are in solution for phases with zero mass
*/
for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++)
{
cxxGasComp *gc_ptr = &(gas_phase_ptr->Get_gas_comps()[i]);
int k;
class phase *phase_ptr = phase_bsearch(gc_ptr->Get_phase_name().c_str() , &k, FALSE);
count_elts = 0;
paren_count = 0;
if (gc_ptr->Get_moles() <= 0.0)
{
add_elt_list(phase_ptr->next_elt, 1.0);
for (int j = 0; j < count_elts; j++)
{
master_ptr = elt_list[j].elt->primary;
if (master_ptr->s == s_hplus)
{
continue;
}
else if (master_ptr->s == s_h2o)
{
continue;
}
else if (master_ptr->total > MIN_TOTAL)
{
continue;
}
else
{
if (state != ADVECTION && state != TRANSPORT
&& state != PHAST)
{
error_string = sformatf(
"Element %s is contained in gas %s (which has 0.0 mass),\nbut is not in solution or other phases.",
elt_list[j].elt->name,
phase_ptr->name);
warning_msg(error_string);
}
}
}
}
}
return (OK);
}
/* ---------------------------------------------------------------------- */
int Phreeqc::
pp_assemblage_check(cxxPPassemblage *pp_assemblage_ptr)
/* ---------------------------------------------------------------------- */
{
/*
* Check for missing elements
*/
std::string token;
const char* cptr;
class master *master_ptr;
if (check_pp_assemblage(pp_assemblage_ptr) == OK)
return (OK);
/*
* Check that all elements are in solution for phases with zero mass
*/
std::map<std::string, cxxPPassemblageComp>::iterator it;
it = pp_assemblage_ptr->Get_pp_assemblage_comps().begin();
for ( ; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++)
{
cxxPPassemblageComp * comp_ptr = &(it->second);
int l;
class phase * phase_ptr = phase_bsearch(it->first.c_str(), &l, FALSE);
count_elts = 0;
paren_count = 0;
if (comp_ptr->Get_moles() <= 0.0)
{
comp_ptr->Set_delta(0.0);
if (comp_ptr->Get_add_formula().size() > 0)
{
token = comp_ptr->Get_add_formula();
cptr = &(token[0]);
get_elts_in_species(&cptr, 1.0);
}
else
{
token = phase_ptr->formula;
add_elt_list(phase_ptr->next_elt, 1.0);
}
for (int i = 0; i < count_elts; i++)
{
master_ptr = elt_list[i].elt->primary;
if (master_ptr->s == s_hplus)
{
continue;
}
else if (master_ptr->s == s_h2o)
{
continue;
}
else if (master_ptr->total > MIN_TOTAL)
{
continue;
}
else
{
if (state != ADVECTION && state != TRANSPORT
&& state != PHAST)
{
error_string = sformatf(
"Element %s is contained in %s (which has 0.0 mass),"
"\t\nbut is not in solution or other phases.",
elt_list[i].elt->name,
phase_ptr->name);
warning_msg(error_string);
}
/*
* Make la's of all master species for the element small, so SI will be small
* and no mass transfer will be calculated
*/
for (int k = 0; k < (int)master.size(); k++)
{
if (master[k]->elt->primary == master_ptr)
{
master[k]->s->la = -9999.999;
}
}
}
}
}
}
return (OK);
}
/* ---------------------------------------------------------------------- */
int Phreeqc::
ss_assemblage_check(cxxSSassemblage *ss_assemblage_ptr)
/* ---------------------------------------------------------------------- */
{
/*
* Check for missing elements
*/
int j, k;
class master *master_ptr;
if (ss_assemblage_ptr == NULL)
return (OK);
/*
* Check that all elements are in solution for phases with zero mass
*/
std::vector<cxxSS *> ss_ptrs = ss_assemblage_ptr->Vectorize();
for (j = 0; j < (int) ss_ptrs.size(); j++)
{
cxxSS * ss_ptr = ss_ptrs[j];
for (k = 0; k < (int) ss_ptr->Get_ss_comps().size(); k++)
{
cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[k]);
int l;
class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE);
count_elts = 0;
paren_count = 0;
if (comp_ptr->Get_moles() <= 0.0)
{
add_elt_list(phase_ptr->next_elt, 1.0);
for (l = 0; l < count_elts; l++)
{
master_ptr = elt_list[l].elt->primary;
if (master_ptr->s == s_hplus)
{
continue;
}
else if (master_ptr->s == s_h2o)
{
continue;
}
else if (master_ptr->total > MIN_TOTAL_SS)
{
continue;
}
else
{
if (state != ADVECTION && state != TRANSPORT
&& state != PHAST)
{
error_string = sformatf(
"Element %s is contained in solid solution %s (which has 0.0 mass),\nbut is not in solution or other phases.",
elt_list[l].elt->name,
phase_ptr->name);
warning_msg(error_string);
}
}
/*
* Make la's of all master species for the element small,
* so SI will be small
* and no mass transfer will be calculated
*/
for (k = 0; k < (int)master.size(); k++)
{
if (master[k]->elt->primary == master_ptr)
{
master[k]->s->la = -9999.999;
}
}
}
}
}
}
return (OK);
}
/* ---------------------------------------------------------------------- */
int Phreeqc::
solution_check(void)
/* ---------------------------------------------------------------------- */
{
/*
* Check for missing elements
*/
int i;
class master *master_ptr;
/*
* Check that all elements are in solution for phases with zero mass
*/
for (i = 0; i < (int)master.size(); i++)
{
master_ptr = master[i];
if (master_ptr->total <= MIN_TOTAL && master_ptr->total >= -MIN_TOTAL)
{
master_ptr->total = 0;
continue;
}
if (master_ptr->total >= 0.0)
continue;
//if (master_ptr->total > -MIN_TOTAL)
//{
// master_ptr->total = 0;
// continue;
//}
if (master_ptr->s == s_eminus || master_ptr->s == s_h2o
|| master_ptr->s == s_hplus || master_ptr->s == s_h3oplus)
{
master_ptr->total = 0;
continue;
}
/*
sprintf (error_string,
"Element %s has negative moles in solution, %e. \n\tErroneous mole balance occurs as moles are added to produce zero moles.\n\tUsually caused by KINETICS, REACTION, or diffuse layer calculation.\n\tMay be due to large time steps in early part of KINETICS simulation or negative concentrations in the diffuse layer.",
master_ptr->elt->name, (LDBLE) master_ptr->total);
*/
if (state != TRANSPORT)
{
error_string = sformatf(
"Negative moles in solution %d for %s, %e. Recovering...",
cell_no, master_ptr->elt->name, (double)master_ptr->total);
warning_msg(error_string);
}
return (MASS_BALANCE);
}
return (OK);
}
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