/* ---------------------------------------------------------------------- */
int
add_solution (struct solution *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
*/
int i;
struct master *master_ptr;
struct species *species_ptr;
/*
* Add solution to global variables
*/
tc_x += solution_ptr->tc * intensive;
ph_x += solution_ptr->ph * intensive;
solution_pe_x += solution_ptr->solution_pe * intensive;
mu_x += solution_ptr->mu * intensive;
ah2o_x += solution_ptr->ah2o * intensive;
density_x += solution_ptr->density * intensive;
total_h_x += solution_ptr->total_h * extensive;
total_o_x += solution_ptr->total_o * extensive;
cb_x += solution_ptr->cb * extensive;
mass_water_aq_x += solution_ptr->mass_water * extensive;
/*
* Copy totals data into primary master species
*/
for (i = 0; solution_ptr->totals[i].description != NULL; i++)
{
master_ptr = master_bsearch_primary (solution_ptr->totals[i].description);
master_ptr->total += solution_ptr->totals[i].moles * extensive;
}
/*
* Accumulate initial guesses for activities
*/
/*for (i=0; solution_ptr->master_activity[i].description != NULL; i++) { */
for (i = 0; i < solution_ptr->count_master_activity; i++)
{
if (solution_ptr->master_activity[i].description != NULL)
{
master_ptr =
master_bsearch (solution_ptr->master_activity[i].description);
if (master_ptr != NULL)
{
master_ptr->s->la += solution_ptr->master_activity[i].la * intensive;
}
}
}
/*
* Accumulate initial guesses for log gamma
*/
if (pitzer_model == TRUE)
{
for (i = 0; i < solution_ptr->count_species_gamma; i++)
{
species_ptr = s_search (solution_ptr->species_gamma[i].description);
if (species_ptr != NULL)
{
species_ptr->lg += solution_ptr->species_gamma[i].la * intensive;
}
}
}
return (OK);
}
/* ---------------------------------------------------------------------- */
int Phreeqc::
build_fixed_volume_gas(void)
/* ---------------------------------------------------------------------- */
{
/*
* Put coefficients into lists to sum iaps to test for equilibrium
* Put coefficients into lists to build jacobian for
* sum of partial pressures equation and
* mass balance equations for elements contained in gases
*/
int row, col;
struct master *master_ptr;
struct rxn_token *rxn_ptr;
struct unknown *unknown_ptr;
LDBLE coef, coef_elt;
if (gas_unknown == NULL)
return (OK);
cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr();
for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++)
{
const cxxGasComp *comp_ptr = &(gas_phase_ptr->Get_gas_comps()[i]);
int j;
struct phase *phase_ptr = phase_bsearch(comp_ptr->Get_phase_name().c_str(), &j, FALSE);
/*
* Determine elements in gas component
*/
count_elts = 0;
paren_count = 0;
if (phase_ptr->rxn_x == NULL)
continue;
add_elt_list(phase_ptr->next_elt, 1.0);
#define COMBINE
#ifdef COMBINE
change_hydrogen_in_elt_list(0);
#endif
/*
* Build mass balance sums for each element in gas
*/
if (debug_prep == TRUE)
{
output_msg(sformatf( "\n\tMass balance summations %s.\n\n",
phase_ptr->name));
}
/* All elements in gas */
for (j = 0; j < count_elts; j++)
{
unknown_ptr = NULL;
if (strcmp(elt_list[j].elt->name, "H") == 0)
{
unknown_ptr = mass_hydrogen_unknown;
}
else if (strcmp(elt_list[j].elt->name, "O") == 0)
{
unknown_ptr = mass_oxygen_unknown;
}
else
{
if (elt_list[j].elt->primary->in == TRUE)
{
unknown_ptr = elt_list[j].elt->primary->unknown;
}
else if (elt_list[j].elt->primary->s->secondary != NULL)
{
unknown_ptr =
elt_list[j].elt->primary->s->secondary->unknown;
}
}
if (unknown_ptr != NULL)
{
coef = elt_list[j].coef;
store_mb(&(gas_unknowns[i]->moles), &(unknown_ptr->f), coef);
if (debug_prep == TRUE)
{
output_msg(sformatf( "\t\t%-24s%10.3f\n",
unknown_ptr->description, (double) coef));
}
}
}
if (gas_phase_ptr->Get_type() == cxxGasPhase::GP_PRESSURE)
{
/* Total pressure of gases */
store_mb(&(phase_ptr->p_soln_x), &(gas_unknown->f),
1.0);
}
/*
* Build jacobian sums for mass balance equations
*/
if (debug_prep == TRUE)
{
output_msg(sformatf( "\n\tJacobian summations %s.\n\n",
phase_ptr->name));
}
for (j = 0; j < count_elts; j++)
{
unknown_ptr = NULL;
if (strcmp(elt_list[j].elt->name, "H") == 0)
{
unknown_ptr = mass_hydrogen_unknown;
}
else if (strcmp(elt_list[j].elt->name, "O") == 0)
{
unknown_ptr = mass_oxygen_unknown;
}
else
{
if (elt_list[j].elt->primary->in == TRUE)
{
unknown_ptr = elt_list[j].elt->primary->unknown;
}
else if (elt_list[j].elt->primary->s->secondary != NULL)
{
unknown_ptr =
elt_list[j].elt->primary->s->secondary->unknown;
}
}
if (unknown_ptr == NULL)
{
continue;
}
if (debug_prep == TRUE)
{
output_msg(sformatf( "\n\t%s.\n",
unknown_ptr->description));
}
row = unknown_ptr->number * (count_unknowns + 1);
coef_elt = elt_list[j].coef;
for (rxn_ptr = phase_ptr->rxn_x->token + 1;
rxn_ptr->s != NULL; rxn_ptr++)
{
if (rxn_ptr->s->secondary != NULL
&& rxn_ptr->s->secondary->in == TRUE)
{
master_ptr = rxn_ptr->s->secondary;
}
else if (rxn_ptr->s->primary != NULL && rxn_ptr->s->primary->in == TRUE)
{
master_ptr = rxn_ptr->s->primary;
}
else
{
master_ptr = master_bsearch_primary(rxn_ptr->s->name);
master_ptr->s->la = -999.0;
}
if (debug_prep == TRUE)
{
output_msg(sformatf( "\t\t%s\n",
master_ptr->s->name));
}
if (master_ptr->unknown == NULL)
{
continue;
}
if (master_ptr->in == FALSE)
{
error_string = sformatf(
"Element, %s, in phase, %s, is not in model.",
master_ptr->elt->name, phase_ptr->name);
error_msg(error_string, CONTINUE);
input_error++;
}
col = master_ptr->unknown->number;
coef = coef_elt * rxn_ptr->coef;
store_jacob(&(gas_unknowns[i]->moles),
&(array[row + col]), coef);
if (debug_prep == TRUE)
{
output_msg(sformatf( "\t\t%-24s%10.3f\t%d\t%d\n",
master_ptr->s->name, (double) coef,
row / (count_unknowns + 1), col));
}
}
if (gas_phase_ptr->Get_type() == cxxGasPhase::GP_PRESSURE)
{
/* derivative wrt total moles of gas */
store_jacob(&(phase_ptr->fraction_x),
&(array[row + gas_unknown->number]), coef_elt);
if (debug_prep == TRUE)
{
output_msg(sformatf( "\t\t%-24s%10.3f\t%d\t%d\n",
"gas moles", (double) elt_list[j].coef,
row / (count_unknowns + 1),
gas_unknown->number));
}
}
}
/*
* Build jacobian sums for sum of partial pressures equation
*/
if (gas_phase_ptr->Get_type() != cxxGasPhase::GP_PRESSURE)
continue;
if (debug_prep == TRUE)
{
output_msg(sformatf( "\n\tPartial pressure eqn %s.\n\n",
phase_ptr->name));
}
unknown_ptr = gas_unknown;
row = unknown_ptr->number * (count_unknowns + 1);
for (rxn_ptr = phase_ptr->rxn_x->token + 1; rxn_ptr->s != NULL; rxn_ptr++)
{
if (rxn_ptr->s != s_eminus && rxn_ptr->s->in == FALSE)
{
error_string = sformatf(
"Element in species, %s, in phase, %s, is not in model.",
rxn_ptr->s->name, phase_ptr->name);
warning_msg(error_string);
}
else
{
if (rxn_ptr->s->secondary != NULL
&& rxn_ptr->s->secondary->in == TRUE)
{
master_ptr = rxn_ptr->s->secondary;
}
else if (rxn_ptr->s->primary != NULL && rxn_ptr->s->primary->in == TRUE)
{
master_ptr = rxn_ptr->s->primary;
}
else
{
master_ptr = master_bsearch_primary(rxn_ptr->s->name);
if (master_ptr && master_ptr->s)
{
master_ptr->s->la = -999.0;
}
}
if (master_ptr == NULL)
{
error_string = sformatf(
"Master species for %s, in phase, %s, is not in model.",
rxn_ptr->s->name, phase_ptr->name);
error_msg(error_string, CONTINUE);
input_error++;
}
else
{
if (debug_prep == TRUE)
{
output_msg(sformatf( "\t\t%s\n", master_ptr->s->name));
}
if (master_ptr->unknown == NULL)
{
assert(false);
continue;
}
if (master_ptr->in == FALSE)
{
error_string = sformatf(
"Element, %s, in phase, %s, is not in model.",
master_ptr->elt->name, phase_ptr->name);
warning_msg(error_string);
}
col = master_ptr->unknown->number;
coef = rxn_ptr->coef;
store_jacob(&(phase_ptr->p_soln_x), &(array[row + col]), coef);
if (debug_prep == TRUE)
{
output_msg(sformatf( "\t\t%-24s%10.3f\t%d\t%d\n",
master_ptr->s->name, (double) coef,
row / (count_unknowns + 1), col));
}
}
}
}
}
return (OK);
}
