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Merge commit 'afff58ffb022065fab2fe9b960633f0b86e2066b'

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This commit is contained in:
Darth Vader 2021-06-24 18:32:58 +00:00
commit 90c958c7a4
5 changed files with 30 additions and 2 deletions
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2
src/phreeqcpp/Phreeqc.cpp
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@ -822,6 +822,7 @@ void Phreeqc::init(void)
paren_count = 0;
iterations = 0;
gamma_iterations = 0;
density_iterations = 0;
run_reactions_iterations= 0;
overall_iterations = 0;
max_line = MAX_LINE;
@ -1563,6 +1564,7 @@ Phreeqc::InternalCopy(const Phreeqc* pSrc)
paren_count = 0;
iterations = 0;
gamma_iterations = 0;
density_iterations = 0;
run_reactions_iterations = 0;
overall_iterations = 0;
free_check_null(line);

1
src/phreeqcpp/Phreeqc.h
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@ -1502,6 +1502,7 @@ protected:
int paren_count;
int iterations;
int gamma_iterations;
size_t density_iterations;
int run_reactions_iterations;
int overall_iterations;

8
src/phreeqcpp/basicsubs.cpp
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@ -2456,7 +2456,9 @@ total(const char *total_name)
{
return (total_o_x / mass_water_aq_x);
}
master_ptr = master_bsearch(total_name);
std::string noplus = total_name;
replace(noplus, "+", "");
master_ptr = master_bsearch(noplus.c_str());
t = 0.0;
if (master_ptr == NULL)
{
@ -2525,7 +2527,9 @@ total_mole(const char *total_name)
{
return (total_o_x);
}
master_ptr = master_bsearch(total_name);
std::string noplus = total_name;
replace(noplus, "+", "");
master_ptr = master_bsearch(noplus.c_str());
t = 0.0;
if (master_ptr == NULL)
{

3
src/phreeqcpp/mainsubs.cpp
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@ -392,6 +392,7 @@ initial_solutions(int print)
int count_iterations = 0;
std::string input_units = solution_ref.Get_initial_data()->Get_units();
cxxISolution *initial_data_ptr = solution_ref.Get_initial_data();
density_iterations = 0;
for (;;)
{
prep();
@ -408,6 +409,7 @@ initial_solutions(int print)
set(TRUE);
converge = model();
}
density_iterations++;
if (solution_ref.Get_initial_data()->Get_calc_density())
{
solution_ref.Set_density(calc_dens());
@ -436,6 +438,7 @@ initial_solutions(int print)
add_isotopes(solution_ref);
punch_all();
print_all();
density_iterations = 0;
/* free_model_allocs(); */
// remove pr_in
for (size_t i = 0; i < count_unknowns; i++)

18
src/phreeqcpp/prep.cpp
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@ -1798,7 +1798,25 @@ convert_units(cxxSolution *solution_ptr)
/*
* Convert units
*/
#ifdef ORIGINAL
sum_solutes = exp(-solution_ptr->Get_ph() * LOG_10);
#else
double g_h, g_oh;
compute_gfw("H", &g_h);
compute_gfw("OH", &g_oh);
if (density_iterations == 0)
{
sum_solutes = exp(-solution_ptr->Get_ph() * LOG_10) * g_h;
sum_solutes += exp((-14 + solution_ptr->Get_ph()) * LOG_10) * g_oh;
}
else
{
double soln_vol = calc_solution_volume();
sum_solutes = s_hplus->moles / soln_vol * g_h;
species* s_oh = s_search("OH-");
sum_solutes += s_oh->moles / soln_vol * g_oh;
}
#endif
cxxISolution *initial_data_ptr = solution_ptr->Get_initial_data();
std::map<std::string, cxxISolutionComp >::iterator jit = initial_data_ptr->Get_comps().begin();
for ( ; jit != initial_data_ptr->Get_comps().end(); jit++)