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elt_list, moved qsort to elt_list_combine

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This commit is contained in:
David Parkhurst 2021-03-16 08:41:20 -06:00
parent e8c90279e6
commit 83cfb298d6
9 changed files with 37 additions and 177 deletions
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99
basicsubs.cpp
View File

@ -1122,12 +1122,7 @@ diff_layer_total(const char *total_name, const char *surface_name)
*/
add_elt_list(s_x[j]->next_elt, moles_surface);
}
if (count_elts > 0)
{
qsort(elt_list.data(), (size_t) count_elts,
sizeof(struct elt_list), Phreeqc:: elt_list_compare);
elt_list_combine();
}
elt_list_combine();
/*
* Return totals
*/
@ -2420,12 +2415,7 @@ surf_total_no_redox(const char *total_name, const char *surface_name)
}
}
}
if (count_elts > 0)
{
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
elt_list_combine();
/*
* Return totals
*/
@ -2836,12 +2826,7 @@ kinetics_formula(std::string kin_name, cxxNameDouble &stoichiometry)
}
formula.append(kin_name);
//elt_list[count_elts].elt = NULL;
if (count_elts > 0)
{
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
elt_list_combine();
stoichiometry = elt_list_NameDouble();
break;
}
@ -3270,12 +3255,7 @@ system_total_elt(const char *total_name)
paren_count = 0;
add_elt_list(s_x[i]->next_elt, s_x[i]->moles);
if (count_elts > 0)
{
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
elt_list_combine();
/*
* Look for element
*/
@ -3358,12 +3338,7 @@ system_total_elt(const char *total_name)
*/
add_elt_list(s_x[j]->next_elt, moles_surface);
}
if (count_elts > 0)
{
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
elt_list_combine();
/*
* Print totals
*/
@ -3405,12 +3380,7 @@ system_total_elt(const char *total_name)
//struct phase * phase_ptr = phase_bsearch(x[i]->pp_assemblage_comp_name, &j, FALSE);
struct phase * phase_ptr = x[i]->phase;
add_elt_list(phase_ptr->next_elt, x[i]->moles);
if (count_elts > 0)
{
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
elt_list_combine();
for (j = 0; j < count_elts; j++)
{
if (strcmp(elt_list[j].elt->name, total_name) == 0)
@ -3446,12 +3416,7 @@ system_total_elt(const char *total_name)
paren_count = 0;
add_elt_list(phase_ptr->next_elt,
comp_ptr->Get_moles());
if (count_elts > 0)
{
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
elt_list_combine();
for (j = 0; j < count_elts; j++)
{
if (strcmp(elt_list[j].elt->name, total_name) == 0)
@ -3486,12 +3451,7 @@ system_total_elt(const char *total_name)
count_elts = 0;
paren_count = 0;
add_elt_list(phase_ptr->next_elt, phase_ptr->moles_x);
if (count_elts > 0)
{
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
elt_list_combine();
/*
* Look for element
*/
@ -3541,12 +3501,7 @@ system_total_elt_secondary(const char *total_name)
{
add_elt_list(s_x[i]->next_sys_total, s_x[i]->moles);
}
if (count_elts > 0)
{
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
elt_list_combine();
/*
* Look for element
*/
@ -3671,12 +3626,7 @@ system_total_elt_secondary(const char *total_name)
//struct phase * phase_ptr = phase_bsearch(x[i]->pp_assemblage_comp_name, &j, FALSE);
struct phase * phase_ptr = x[i]->phase;
add_elt_list(phase_ptr->next_sys_total, x[i]->moles);
if (count_elts > 0)
{
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
elt_list_combine();
for (j = 0; j < count_elts; j++)
{
if (strcmp(elt_list[j].elt->name, total_name) == 0)
@ -3713,12 +3663,7 @@ system_total_elt_secondary(const char *total_name)
paren_count = 0;
add_elt_list(phase_ptr->next_sys_total,
comp_ptr->Get_moles());
if (count_elts > 0)
{
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
elt_list_combine();
for (j = 0; j < count_elts; j++)
{
if (strcmp(elt_list[j].elt->name, total_name) == 0)
@ -3755,12 +3700,7 @@ system_total_elt_secondary(const char *total_name)
add_elt_list(phase_ptr->next_sys_total,
phase_ptr->moles_x);
if (count_elts > 0)
{
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
elt_list_combine();
/*
* Look for element
*/
@ -3847,12 +3787,7 @@ solution_sum_secondary(const char *total_name)
{
add_elt_list(s_x[i]->next_sys_total, s_x[i]->moles);
}
if (count_elts > 0)
{
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
elt_list_combine();
/*
* Look for element
*/
@ -3963,13 +3898,7 @@ system_total_solids(cxxExchange *exchange_ptr,
it->second.Get_moles());
}
}
if (count_elts > 0)
{
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
elt_list_combine();
return (OK);
}

8
integrate.cpp
View File

@ -723,13 +723,7 @@ sum_diffuse_layer(cxxSurfaceCharge *charge_ptr)
add_elt_list(s_x[j]->next_elt, moles_surface);
}
add_elt_list(s_h2o->next_elt, mass_water_surface / gfw_water);
if (count_elts > 0)
{
qsort(elt_list.data(), (size_t) count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
elt_list_combine();
return (OK);
}
/* ---------------------------------------------------------------------- */

8
parse.cpp
View File

@ -140,8 +140,8 @@ parse_eq(char *eqn, struct elt_list **elt_ptr, int association)
/*
* Sort elements in reaction and combine
*/
qsort(elt_list.data(), (size_t) count_elts, sizeof(struct elt_list),
elt_list_compare);
//qsort(elt_list.data(), (size_t) count_elts, sizeof(struct elt_list),
// elt_list_compare);
if (elt_list_combine() == ERROR)
return (ERROR);
/*
@ -228,8 +228,8 @@ check_eqn(int association)
/*
* Sort elements in reaction and combine
*/
qsort(elt_list.data(), (size_t) count_elts, sizeof(struct elt_list),
elt_list_compare);
//qsort(elt_list.data(), (size_t) count_elts, sizeof(struct elt_list),
// elt_list_compare);
if (elt_list_combine() == ERROR)
return (ERROR);
/*

25
prep.cpp
View File

@ -5301,12 +5301,7 @@ write_mb_eqn_x(void)
free_check_null(temp_name);
}
}
if (count_elts > 0)
{
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
elt_list_combine();
return (OK);
}
@ -5365,12 +5360,7 @@ write_mb_for_species_list(int n)
count_elts++;
}
}
if (count_elts > 0)
{
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
elt_list_combine();
s[n]->next_sys_total =
(struct elt_list *) free_check_null(s[n]->next_sys_total);
s[n]->next_sys_total = elt_list_save();
@ -5427,12 +5417,7 @@ write_phase_sys_total(int n)
count_elts++;
}
}
if (count_elts > 0)
{
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
elt_list_combine();
phases[n]->next_sys_total =
(struct elt_list *) free_check_null(phases[n]->next_sys_total);
phases[n]->next_sys_total = elt_list_save();
@ -6543,8 +6528,6 @@ change_hydrogen_in_elt_list(LDBLE charge)
found_o = -1;
coef_h = 0.0;
coef_o = 0.0;
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
for (j = 0; j < count_elts; j++)
{
@ -6569,8 +6552,6 @@ change_hydrogen_in_elt_list(LDBLE charge)
elt_list[count_elts].elt = s_hplus->primary->elt;
elt_list[count_elts].coef = coef;
count_elts++;
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
return (OK);
}

7
print.cpp
View File

@ -316,12 +316,7 @@ print_diffuse_layer(cxxSurfaceCharge *charge_ptr)
ptr = &(token[0]);
get_elts_in_species (&ptr, mass_water_surface / gfw_water);
*/
if (count_elts > 0)
{
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
elt_list_combine();
/*
* Print totals
*/

7
step.cpp
View File

@ -1026,12 +1026,7 @@ add_gas_phase(cxxGasPhase *gas_phase_ptr)
/*
* Sort elements in reaction and combine
*/
if (count_elts > 0)
{
qsort(elt_list.data(), (size_t) count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
elt_list_combine();
/*
* Add gas elements to totals
*/

26
structures.cpp
View File

@ -461,15 +461,17 @@ elt_list_combine(void)
{
int i, j;
if (count_elts < 1)
{
output_msg("elt_list_combine: How did this happen?\n");
return (ERROR);
}
if (count_elts == 1)
//if (count_elts < 1)
//{
// output_msg("elt_list_combine: How did this happen?\n");
// return (ERROR);
//}
if (count_elts <= 1)
{
return (OK);
}
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), Phreeqc::elt_list_compare);
j = 0;
for (i = 1; i < count_elts; i++)
{
@ -585,18 +587,12 @@ elt_list_save(void)
/*
* Sort elements in reaction and combine
*/
if (count_elts > 0)
{
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
elt_list_combine();
/*
* Malloc space and store element data
*/
elt_list_ptr =
(struct elt_list *) PHRQ_malloc((size_t) (count_elts + 1) *
sizeof(struct elt_list));
elt_list_ptr = (struct elt_list*)PHRQ_malloc((size_t)(count_elts + 1) *
sizeof(struct elt_list));
if (elt_list_ptr == NULL)
{
malloc_error();

12
tally.cpp
View File

@ -550,8 +550,6 @@ fill_tally_table(int *n_user, int index_conservative, int n_buffer)
{
add_elt_list(exchange_ptr->Get_exchange_comps()[j].Get_totals(), 1.0);
}
qsort(elt_list.data(), (size_t) count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
elt_list_to_tally_table(tally_table[i].total[n_buffer]);
}
@ -572,8 +570,6 @@ fill_tally_table(int *n_user, int index_conservative, int n_buffer)
{
add_elt_list(surface_ptr->Get_surface_comps()[j].Get_totals(), 1.0);
}
qsort(elt_list.data(), (size_t) count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
elt_list_to_tally_table(tally_table[i].total[n_buffer]);
}
@ -643,8 +639,6 @@ fill_tally_table(int *n_user, int index_conservative, int n_buffer)
add_elt_list(phase_ptr->next_elt, (*gc)[l].Get_moles());
}
qsort(elt_list.data(), (size_t) count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
elt_list_to_tally_table(tally_table[i].total[n_buffer]);
break;
@ -921,8 +915,6 @@ build_tally_table(void)
strcpy(token, phase_ptr->formula);
add_elt_list(phase_ptr->next_elt, 1.0);
}
qsort(elt_list.data(), (size_t) count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
tally_table[n].formula = elt_list_save();
}
@ -973,8 +965,6 @@ build_tally_table(void)
paren_count = 0;
strcpy(token, phase_ptr->formula);
add_elt_list(phase_ptr->next_elt, 1.0);
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
tally_table[n].formula = elt_list_save();
}
@ -1041,8 +1031,6 @@ build_tally_table(void)
free_check_null(temp_name);
}
}
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
tally_table[n].formula = elt_list_save();
}

22
tidy.cpp
View File

@ -1285,12 +1285,7 @@ tidy_inverse(void)
/*
* Sort elements in reaction and combine
*/
if (count_elts > 0)
{
qsort(elt_list.data(), (size_t) count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
elt_list_combine();
/*
* Mark master species list
*/
@ -3495,8 +3490,6 @@ tidy_min_exchange(void)
error_msg(error_string, CONTINUE);
continue;
}
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
for (jj = 0; jj < count_elts; jj++)
{
@ -3675,8 +3668,6 @@ update_min_exchange(void)
error_msg(error_string, CONTINUE);
continue;
}
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
for (jj = 0; jj < count_elts; jj++)
{
@ -3900,8 +3891,6 @@ tidy_min_surface(void)
free_check_null(temp_formula);
}
}
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
/* Makes no sense: sorbed species need not be in mineral structure... */
/* But elements that can desorb into solution must be in mineral */
@ -4273,8 +4262,6 @@ tidy_kin_surface(void)
/* save kinetics formula */
if (count_elts > 0)
{
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
elt_list_kinetics = elt_list_save();
@ -4300,12 +4287,7 @@ tidy_kin_surface(void)
free_check_null(temp_formula);
}
}
if (count_elts > 0)
{
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
elt_list_combine();
for (int j = 0; j < count_elts; j++)
{
if (elt_list[j].elt == NULL)