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vector master_isotope

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This commit is contained in:
David Parkhurst 2021-03-15 10:12:21 -06:00
parent 97e574d259
commit 4bb1c8006c
6 changed files with 35 additions and 33 deletions
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8
Phreeqc.cpp
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@ -978,9 +978,9 @@ void Phreeqc::init(void)
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
* ISOTOPES * ISOTOPES
* ---------------------------------------------------------------------- */ * ---------------------------------------------------------------------- */
count_master_isotope = 0; //count_master_isotope = 0;
master_isotope = NULL; //master_isotope = NULL;
max_master_isotope = MAX_ELTS; //max_master_isotope = MAX_ELTS;
initial_solution_isotopes = FALSE; initial_solution_isotopes = FALSE;
calculate_value_hash_table = NULL; calculate_value_hash_table = NULL;
count_isotope_ratio = 0; count_isotope_ratio = 0;
@ -2277,7 +2277,7 @@ Phreeqc::InternalCopy(const Phreeqc *pSrc)
max_master_isotope = MAX_ELTS; max_master_isotope = MAX_ELTS;
*/ */
for (int i = 0; i < pSrc->count_master_isotope; i++) for (int i = 0; i < (int)pSrc->master_isotope.size(); i++)
{ {
struct master_isotope *master_isotope_ptr = master_isotope_store(pSrc->master_isotope[i]->name, FALSE); struct master_isotope *master_isotope_ptr = master_isotope_store(pSrc->master_isotope[i]->name, FALSE);
memcpy(master_isotope_ptr, pSrc->master_isotope[i], sizeof(struct master_isotope)); memcpy(master_isotope_ptr, pSrc->master_isotope[i], sizeof(struct master_isotope));

7
Phreeqc.h
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@ -1727,9 +1727,10 @@ protected:
* ---------------------------------------------------------------------- */ * ---------------------------------------------------------------------- */
//struct name_coef match_tokens[50]; //struct name_coef match_tokens[50];
//int count_match_tokens; //int count_match_tokens;
int count_master_isotope; //int count_master_isotope;
struct master_isotope **master_isotope; //struct master_isotope **master_isotope;
int max_master_isotope; //int max_master_isotope;
std::vector<master_isotope*> master_isotope;
int initial_solution_isotopes; int initial_solution_isotopes;
std::vector<struct calculate_value*> calculate_value; std::vector<struct calculate_value*> calculate_value;
HashTable *calculate_value_hash_table; HashTable *calculate_value_hash_table;

33
isotopes.cpp
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@ -478,7 +478,8 @@ add_isotopes(cxxSolution &solution_ref)
/* /*
* zero out isotopes * zero out isotopes
*/ */
for (i = 0; i < count_master_isotope; i++) //for (i = 0; i < count_master_isotope; i++)
for (i = 0; i < (int)master_isotope.size(); i++)
{ {
master_isotope[i]->moles = 0; master_isotope[i]->moles = 0;
} }
@ -513,7 +514,7 @@ add_isotopes(cxxSolution &solution_ref)
* Set isotopes flag * Set isotopes flag
*/ */
initial_solution_isotopes = FALSE; initial_solution_isotopes = FALSE;
for (i = 0; i < count_master_isotope; i++) for (i = 0; i < (int)master_isotope.size(); i++)
{ {
if (master_isotope[i]->minor_isotope == TRUE if (master_isotope[i]->minor_isotope == TRUE
&& master_isotope[i]->moles > 0) && master_isotope[i]->moles > 0)
@ -662,7 +663,7 @@ calculate_isotope_moles(struct element *elt_ptr,
/* /*
* Update master_isotope * Update master_isotope
*/ */
for (j = 0; j < count_master_isotope; j++) for (j = 0; j < (int)master_isotope.size(); j++)
{ {
for (i = 0; i < count_isotopes; i++) for (i = 0; i < count_isotopes; i++)
{ {
@ -770,12 +771,12 @@ print_initial_solution_isotopes(void)
print_centered("Isotopes"); print_centered("Isotopes");
output_msg(sformatf( "%10s\t%12s\t%12s\t%12s\t%12s\n\n", "Isotope", output_msg(sformatf( "%10s\t%12s\t%12s\t%12s\t%12s\n\n", "Isotope",
"Molality", "Moles", "Ratio", "Units")); "Molality", "Moles", "Ratio", "Units"));
for (i = 0; i < count_master_isotope; i++) for (i = 0; i < (int)master_isotope.size(); i++)
{ {
if (master_isotope[i]->minor_isotope == FALSE) if (master_isotope[i]->minor_isotope == FALSE)
{ {
print_isotope = FALSE; print_isotope = FALSE;
for (j = 0; j < count_master_isotope; j++) for (j = 0; j < (int)master_isotope.size(); j++)
{ {
if ((master_isotope[j]->elt == master_isotope[i]->elt) && if ((master_isotope[j]->elt == master_isotope[i]->elt) &&
(master_isotope[j]->minor_isotope == TRUE) && (master_isotope[j]->minor_isotope == TRUE) &&
@ -794,7 +795,7 @@ print_initial_solution_isotopes(void)
master_isotope[i]->name, master_isotope[i]->name,
(double) (master_isotope[i]->moles / mass_water_aq_x), (double) (master_isotope[i]->moles / mass_water_aq_x),
(double) master_isotope[i]->moles)); (double) master_isotope[i]->moles));
for (j = 0; j < count_master_isotope; j++) for (j = 0; j < (int)master_isotope.size(); j++)
{ {
if (i == j) if (i == j)
continue; continue;
@ -991,7 +992,7 @@ print_isotope_ratios(void)
* Print heading * Print heading
*/ */
print_isotope = FALSE; print_isotope = FALSE;
for (i = 0; i < count_master_isotope; i++) for (i = 0; i < (int)master_isotope.size(); i++)
{ {
if (master_isotope[i]->minor_isotope == FALSE) if (master_isotope[i]->minor_isotope == FALSE)
continue; continue;
@ -1053,7 +1054,7 @@ print_isotope_alphas(void)
* Print heading * Print heading
*/ */
print_isotope = FALSE; print_isotope = FALSE;
for (i = 0; i < count_master_isotope; i++) for (i = 0; i < (int)master_isotope.size(); i++)
{ {
if (master_isotope[i]->minor_isotope == FALSE) if (master_isotope[i]->minor_isotope == FALSE)
continue; continue;
@ -1350,13 +1351,15 @@ master_isotope_store(const char *name, int replace_if_found)
} }
else else
{ {
n = count_master_isotope++; //n = count_master_isotope++;
/* make sure there is space in s */ ///* make sure there is space in s */
if (count_master_isotope >= max_master_isotope) //if (count_master_isotope >= max_master_isotope)
{ //{
space((void **) ((void *) &master_isotope), count_master_isotope, // space((void **) ((void *) &master_isotope), count_master_isotope,
&max_master_isotope, sizeof(struct master_isotope *)); // &max_master_isotope, sizeof(struct master_isotope *));
} //}
n = (int)master_isotope.size();
master_isotope.resize((size_t)n + 1);
/* Make new master_isotope structure */ /* Make new master_isotope structure */
master_isotope[n] = master_isotope_alloc(); master_isotope[n] = master_isotope_alloc();
master_isotope_ptr = master_isotope[n]; master_isotope_ptr = master_isotope[n];

8
mainsubs.cpp
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@ -98,14 +98,14 @@ initialize(void)
space((void **) ((void *) &logk), INIT, &max_logk, sizeof(struct logk *)); space((void **) ((void *) &logk), INIT, &max_logk, sizeof(struct logk *));
space((void **) ((void *) &master_isotope), INIT, &max_master_isotope, //space((void **) ((void *) &master_isotope), INIT, &max_master_isotope,
sizeof(struct master_isotope *)); // sizeof(struct master_isotope *));
/* /*
* Create hash tables * Create hash tables
*/ */
hcreate_multi((unsigned) max_logk, &logk_hash_table); hcreate_multi((unsigned) max_logk, &logk_hash_table);
hcreate_multi((unsigned) max_master_isotope, &master_isotope_hash_table); hcreate_multi((unsigned) MAX_ELTS, &master_isotope_hash_table);
hcreate_multi((unsigned) max_elements, &elements_hash_table); hcreate_multi((unsigned) max_elements, &elements_hash_table);
hcreate_multi((unsigned) max_s, &species_hash_table); hcreate_multi((unsigned) max_s, &species_hash_table);
hcreate_multi((unsigned) max_phases, &phases_hash_table); hcreate_multi((unsigned) max_phases, &phases_hash_table);
@ -1379,7 +1379,7 @@ xsolution_save(int n_user)
*/ */
if (initial_solution_isotopes == TRUE) if (initial_solution_isotopes == TRUE)
{ {
for (int i = 0; i < count_master_isotope; i++) for (int i = 0; i < (int)master_isotope.size(); i++)
{ {
if (master_isotope[i]->moles > 0) if (master_isotope[i]->moles > 0)
{ {

10
structures.cpp
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@ -225,13 +225,11 @@ clean_up(void)
user_graph_headings = (char **) free_check_null(user_graph_headings); user_graph_headings = (char **) free_check_null(user_graph_headings);
#endif #endif
/* master_isotope */ /* master_isotope */
for (i = 0; i < count_master_isotope; i++) for (i = 0; i < (int)master_isotope.size(); i++)
{ {
master_isotope[i] = master_isotope[i] = (struct master_isotope *) free_check_null(master_isotope[i]);
(struct master_isotope *) free_check_null(master_isotope[i]);
} }
master_isotope = //master_isotope = (struct master_isotope **) free_check_null(master_isotope);
(struct master_isotope **) free_check_null(master_isotope);
hdestroy_multi(master_isotope_hash_table); hdestroy_multi(master_isotope_hash_table);
master_isotope_hash_table = NULL; master_isotope_hash_table = NULL;
@ -320,7 +318,7 @@ clean_up(void)
count_phases = 0; count_phases = 0;
count_s = 0; count_s = 0;
count_logk = 0; count_logk = 0;
count_master_isotope = 0; //count_master_isotope = 0;
count_rates = 0; count_rates = 0;
count_inverse = 0; count_inverse = 0;
count_save_values = 0; count_save_values = 0;

2
tidy.cpp
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@ -5505,7 +5505,7 @@ tidy_master_isotope(void)
int i; int i;
struct master *master_ptr; struct master *master_ptr;
for (i = 0; i < count_master_isotope; i++) for (i = 0; i < (int)master_isotope.size(); i++)
{ {
/* /*
* Mark master species list as minor isotope * Mark master species list as minor isotope