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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); add_elt_list(s_x[j]->next_elt, moles_surface);
} }
if (count_elts > 0) elt_list_combine();
{
qsort(elt_list.data(), (size_t) count_elts,
sizeof(struct elt_list), Phreeqc:: elt_list_compare);
elt_list_combine();
}
/* /*
* Return totals * Return totals
*/ */
@ -2420,12 +2415,7 @@ surf_total_no_redox(const char *total_name, const char *surface_name)
} }
} }
} }
if (count_elts > 0) elt_list_combine();
{
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
/* /*
* Return totals * Return totals
*/ */
@ -2836,12 +2826,7 @@ kinetics_formula(std::string kin_name, cxxNameDouble &stoichiometry)
} }
formula.append(kin_name); formula.append(kin_name);
//elt_list[count_elts].elt = NULL; //elt_list[count_elts].elt = NULL;
if (count_elts > 0) elt_list_combine();
{
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
stoichiometry = elt_list_NameDouble(); stoichiometry = elt_list_NameDouble();
break; break;
} }
@ -3270,12 +3255,7 @@ system_total_elt(const char *total_name)
paren_count = 0; paren_count = 0;
add_elt_list(s_x[i]->next_elt, s_x[i]->moles); add_elt_list(s_x[i]->next_elt, s_x[i]->moles);
if (count_elts > 0) elt_list_combine();
{
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
/* /*
* Look for element * Look for element
*/ */
@ -3358,12 +3338,7 @@ system_total_elt(const char *total_name)
*/ */
add_elt_list(s_x[j]->next_elt, moles_surface); add_elt_list(s_x[j]->next_elt, moles_surface);
} }
if (count_elts > 0) elt_list_combine();
{
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
/* /*
* Print totals * 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 = phase_bsearch(x[i]->pp_assemblage_comp_name, &j, FALSE);
struct phase * phase_ptr = x[i]->phase; struct phase * phase_ptr = x[i]->phase;
add_elt_list(phase_ptr->next_elt, x[i]->moles); add_elt_list(phase_ptr->next_elt, x[i]->moles);
if (count_elts > 0) elt_list_combine();
{
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++) for (j = 0; j < count_elts; j++)
{ {
if (strcmp(elt_list[j].elt->name, total_name) == 0) if (strcmp(elt_list[j].elt->name, total_name) == 0)
@ -3446,12 +3416,7 @@ system_total_elt(const char *total_name)
paren_count = 0; paren_count = 0;
add_elt_list(phase_ptr->next_elt, add_elt_list(phase_ptr->next_elt,
comp_ptr->Get_moles()); comp_ptr->Get_moles());
if (count_elts > 0) elt_list_combine();
{
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++) for (j = 0; j < count_elts; j++)
{ {
if (strcmp(elt_list[j].elt->name, total_name) == 0) if (strcmp(elt_list[j].elt->name, total_name) == 0)
@ -3486,12 +3451,7 @@ system_total_elt(const char *total_name)
count_elts = 0; count_elts = 0;
paren_count = 0; paren_count = 0;
add_elt_list(phase_ptr->next_elt, phase_ptr->moles_x); add_elt_list(phase_ptr->next_elt, phase_ptr->moles_x);
if (count_elts > 0) elt_list_combine();
{
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
/* /*
* Look for element * 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); add_elt_list(s_x[i]->next_sys_total, s_x[i]->moles);
} }
if (count_elts > 0) elt_list_combine();
{
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
/* /*
* Look for element * 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 = phase_bsearch(x[i]->pp_assemblage_comp_name, &j, FALSE);
struct phase * phase_ptr = x[i]->phase; struct phase * phase_ptr = x[i]->phase;
add_elt_list(phase_ptr->next_sys_total, x[i]->moles); add_elt_list(phase_ptr->next_sys_total, x[i]->moles);
if (count_elts > 0) elt_list_combine();
{
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++) for (j = 0; j < count_elts; j++)
{ {
if (strcmp(elt_list[j].elt->name, total_name) == 0) 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; paren_count = 0;
add_elt_list(phase_ptr->next_sys_total, add_elt_list(phase_ptr->next_sys_total,
comp_ptr->Get_moles()); comp_ptr->Get_moles());
if (count_elts > 0) elt_list_combine();
{
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++) for (j = 0; j < count_elts; j++)
{ {
if (strcmp(elt_list[j].elt->name, total_name) == 0) 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, add_elt_list(phase_ptr->next_sys_total,
phase_ptr->moles_x); phase_ptr->moles_x);
if (count_elts > 0) elt_list_combine();
{
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
/* /*
* Look for element * 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); add_elt_list(s_x[i]->next_sys_total, s_x[i]->moles);
} }
if (count_elts > 0) elt_list_combine();
{
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
/* /*
* Look for element * Look for element
*/ */
@ -3963,13 +3898,7 @@ system_total_solids(cxxExchange *exchange_ptr,
it->second.Get_moles()); it->second.Get_moles());
} }
} }
elt_list_combine();
if (count_elts > 0)
{
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
return (OK); 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_x[j]->next_elt, moles_surface);
} }
add_elt_list(s_h2o->next_elt, mass_water_surface / gfw_water); add_elt_list(s_h2o->next_elt, mass_water_surface / gfw_water);
elt_list_combine();
if (count_elts > 0)
{
qsort(elt_list.data(), (size_t) count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
return (OK); 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 * Sort elements in reaction and combine
*/ */
qsort(elt_list.data(), (size_t) count_elts, sizeof(struct elt_list), //qsort(elt_list.data(), (size_t) count_elts, sizeof(struct elt_list),
elt_list_compare); // elt_list_compare);
if (elt_list_combine() == ERROR) if (elt_list_combine() == ERROR)
return (ERROR); return (ERROR);
/* /*
@ -228,8 +228,8 @@ check_eqn(int association)
/* /*
* Sort elements in reaction and combine * Sort elements in reaction and combine
*/ */
qsort(elt_list.data(), (size_t) count_elts, sizeof(struct elt_list), //qsort(elt_list.data(), (size_t) count_elts, sizeof(struct elt_list),
elt_list_compare); // elt_list_compare);
if (elt_list_combine() == ERROR) if (elt_list_combine() == ERROR)
return (ERROR); return (ERROR);
/* /*

25
prep.cpp
View File

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

7
print.cpp
View File

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

7
step.cpp
View File

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

26
structures.cpp
View File

@ -461,15 +461,17 @@ elt_list_combine(void)
{ {
int i, j; int i, j;
if (count_elts < 1) //if (count_elts < 1)
{ //{
output_msg("elt_list_combine: How did this happen?\n"); // output_msg("elt_list_combine: How did this happen?\n");
return (ERROR); // return (ERROR);
} //}
if (count_elts == 1) if (count_elts <= 1)
{ {
return (OK); return (OK);
} }
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), Phreeqc::elt_list_compare);
j = 0; j = 0;
for (i = 1; i < count_elts; i++) for (i = 1; i < count_elts; i++)
{ {
@ -585,18 +587,12 @@ elt_list_save(void)
/* /*
* Sort elements in reaction and combine * Sort elements in reaction and combine
*/ */
if (count_elts > 0) elt_list_combine();
{
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
/* /*
* Malloc space and store element data * Malloc space and store element data
*/ */
elt_list_ptr = elt_list_ptr = (struct elt_list*)PHRQ_malloc((size_t)(count_elts + 1) *
(struct elt_list *) PHRQ_malloc((size_t) (count_elts + 1) * sizeof(struct elt_list));
sizeof(struct elt_list));
if (elt_list_ptr == NULL) if (elt_list_ptr == NULL)
{ {
malloc_error(); 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); 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_combine();
elt_list_to_tally_table(tally_table[i].total[n_buffer]); 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); 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_combine();
elt_list_to_tally_table(tally_table[i].total[n_buffer]); 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()); 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_combine();
elt_list_to_tally_table(tally_table[i].total[n_buffer]); elt_list_to_tally_table(tally_table[i].total[n_buffer]);
break; break;
@ -921,8 +915,6 @@ build_tally_table(void)
strcpy(token, phase_ptr->formula); strcpy(token, phase_ptr->formula);
add_elt_list(phase_ptr->next_elt, 1.0); 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(); elt_list_combine();
tally_table[n].formula = elt_list_save(); tally_table[n].formula = elt_list_save();
} }
@ -973,8 +965,6 @@ build_tally_table(void)
paren_count = 0; paren_count = 0;
strcpy(token, phase_ptr->formula); strcpy(token, phase_ptr->formula);
add_elt_list(phase_ptr->next_elt, 1.0); 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(); elt_list_combine();
tally_table[n].formula = elt_list_save(); tally_table[n].formula = elt_list_save();
} }
@ -1041,8 +1031,6 @@ build_tally_table(void)
free_check_null(temp_name); free_check_null(temp_name);
} }
} }
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine(); elt_list_combine();
tally_table[n].formula = elt_list_save(); 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 * Sort elements in reaction and combine
*/ */
if (count_elts > 0) elt_list_combine();
{
qsort(elt_list.data(), (size_t) count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
/* /*
* Mark master species list * Mark master species list
*/ */
@ -3495,8 +3490,6 @@ tidy_min_exchange(void)
error_msg(error_string, CONTINUE); error_msg(error_string, CONTINUE);
continue; continue;
} }
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine(); elt_list_combine();
for (jj = 0; jj < count_elts; jj++) for (jj = 0; jj < count_elts; jj++)
{ {
@ -3675,8 +3668,6 @@ update_min_exchange(void)
error_msg(error_string, CONTINUE); error_msg(error_string, CONTINUE);
continue; continue;
} }
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine(); elt_list_combine();
for (jj = 0; jj < count_elts; jj++) for (jj = 0; jj < count_elts; jj++)
{ {
@ -3900,8 +3891,6 @@ tidy_min_surface(void)
free_check_null(temp_formula); free_check_null(temp_formula);
} }
} }
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine(); elt_list_combine();
/* Makes no sense: sorbed species need not be in mineral structure... */ /* Makes no sense: sorbed species need not be in mineral structure... */
/* But elements that can desorb into solution must be in mineral */ /* But elements that can desorb into solution must be in mineral */
@ -4273,8 +4262,6 @@ tidy_kin_surface(void)
/* save kinetics formula */ /* save kinetics formula */
if (count_elts > 0) 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();
} }
elt_list_kinetics = elt_list_save(); elt_list_kinetics = elt_list_save();
@ -4300,12 +4287,7 @@ tidy_kin_surface(void)
free_check_null(temp_formula); free_check_null(temp_formula);
} }
} }
if (count_elts > 0) elt_list_combine();
{
qsort(elt_list.data(), (size_t)count_elts,
sizeof(struct elt_list), elt_list_compare);
elt_list_combine();
}
for (int j = 0; j < count_elts; j++) for (int j = 0; j < count_elts; j++)
{ {
if (elt_list[j].elt == NULL) if (elt_list[j].elt == NULL)