max/iphreeqc
1
0
Fork 0
mirror of https://git.gfz-potsdam.de/naaice/iphreeqc.git synced 2025-12-15 16:18:22 +01:00
Code Issues Packages Projects Releases Wiki Activity

Merge commit '4a848dccec5e555fd493c1565b6cc1e0707caf05'

Browse Source
This commit is contained in:
Darth Vader 2021-04-22 16:58:51 +00:00
commit 1371228faf
4 changed files with 45 additions and 157 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
phreeqcpp/Phreeqc.h
View File

@ -781,8 +781,6 @@ public:
class spread_row* string_to_spread_row(char* string);
#ifdef PHREEQCI_GUI
void add_row(class spread_row* spread_row_ptr);
void copy_defaults(class defaults* dest_ptr,
class defaults* src_ptr);
void free_spread(void);
class spread_row* copy_row(class spread_row* spread_row_ptr);
#endif

12
phreeqcpp/global_structures.h
View File

@ -1258,10 +1258,9 @@ public:
//d_vector.clear();
//type_vector.clear();
}
int count;
int empty, string, number;
std::vector<char*> char_vector;
std::vector<double> d_vector;
size_t count;
size_t empty, string, number;
std::vector<std::string> str_vector;
std::vector<int> type_vector;
};
class defaults
@ -1300,14 +1299,11 @@ public:
{
heading = NULL;
units = NULL;
count_rows = 0;
rows = NULL;
//class defaults defaults;
}
class spread_row* heading;
class spread_row* units;
int count_rows;
class spread_row** rows;
std::vector<class spread_row*> rows;
class defaults defaults;
};
/* ----------------------------------------------------------------------

12
phreeqcpp/mainsubs.cpp
View File

@ -77,12 +77,10 @@ initialize(void)
#ifdef PHREEQCI_GUI
g_spread_sheet.heading = NULL;
g_spread_sheet.units = NULL;
g_spread_sheet.count_rows = 0;
g_spread_sheet.rows = NULL;
g_spread_sheet.defaults.units = NULL;
g_spread_sheet.defaults.count_iso = 0;
g_spread_sheet.defaults.iso = NULL;
g_spread_sheet.defaults.redox = NULL;
assert(g_spread_sheet.rows.empty());
assert(g_spread_sheet.defaults.iso.empty());
#endif
// Initialize cvode
@ -435,7 +433,7 @@ initial_solutions(int print)
print_all();
/* free_model_allocs(); */
// remove pr_in
for (int i = 0; i < count_unknowns; i++)
for (size_t i = 0; i < count_unknowns; i++)
{
if (x[i]->type == SOLUTION_PHASE_BOUNDARY)
x[i]->phase->pr_in = false;
@ -1003,7 +1001,7 @@ xexchange_save(int n_user)
* Save exchanger assemblage into structure exchange with user
* number n_user.
*/
int i, j;
size_t i, j;
char token[MAX_LENGTH];
LDBLE charge;
@ -1043,7 +1041,7 @@ xexchange_save(int n_user)
count_elts = 0;
paren_count = 0;
charge = 0.0;
for (j = 0; j < (int)species_list.size(); j++)
for (j = 0; j < species_list.size(); j++)
{
if (species_list[j].master_s == x[i]->master[0]->s)
{

176
phreeqcpp/spread.cpp
View File

@ -448,7 +448,7 @@ read_solution_spread(void)
error_msg(error_string, PHRQ_io::OT_CONTINUE);
continue;
}
int i;
size_t i;
for (i = 0; i < soln_defaults.iso.size(); i++)
{
if (strcmp(token.c_str(), soln_defaults.iso[i].name) == 0)
@ -458,7 +458,7 @@ read_solution_spread(void)
}
if (i == soln_defaults.iso.size())
{
soln_defaults.iso.resize((size_t)i + 1);
soln_defaults.iso.resize(i + 1);
soln_defaults.iso[i].name = string_hsave(token.c_str());
soln_defaults.iso[i].value = NAN;
soln_defaults.iso[i].uncertainty = NAN;
@ -502,8 +502,8 @@ read_solution_spread(void)
int i;
for (i = 0; i < heading->count; i++)
{
while (replace(" ", "", heading->char_vector[i]) == TRUE);
while (replace(",", "_", heading->char_vector[i]) == TRUE);
while (replace(" ", "", heading->str_vector[i]) == TRUE);
while (replace(",", "_", heading->str_vector[i]) == TRUE);
}
}
break;
@ -522,7 +522,7 @@ read_solution_spread(void)
assert(g_spread_sheet.units == NULL);
g_spread_sheet.units = copy_row(units);
}
copy_defaults(&g_spread_sheet.defaults, &soln_defaults);
g_spread_sheet.defaults = soln_defaults;
#endif
spread_row_free(heading);
spread_row_free(units);
@ -573,7 +573,7 @@ spread_row_to_solution(class spread_row *heading, class spread_row *units,
int i;
for (i = 0; i < heading->count; i++)
{
if (strcmp_nocase(heading->char_vector[i], "number") == 0)
if (strcmp_nocase(heading->str_vector[i].c_str(), "number") == 0)
{
break;
}
@ -588,13 +588,13 @@ spread_row_to_solution(class spread_row *heading, class spread_row *units,
input_error++;
error_string = sformatf(
"Expected solution number or number range in 'number' column, found: %s.",
data->char_vector[i]);
data->str_vector[i].c_str());
error_msg(error_string, CONTINUE);
}
else
{
string = "solution_s ";
string.append( data->char_vector[i] );
string.append(data->str_vector[i]);
next_keyword_save = next_keyword;
next_keyword = Keywords::KEY_SOLUTION_SPREAD;
cxxNumKeyword nk;
@ -647,13 +647,13 @@ spread_row_to_solution(class spread_row *heading, class spread_row *units,
return_value = UNKNOWN;
for (int i = 0; i < heading->count; i++)
{
if (strcmp_nocase(heading->char_vector[i], "number") == 0)
if (strcmp_nocase(heading->str_vector[i].c_str(), "number") == 0)
continue;
if (strcmp_nocase(heading->char_vector[i], "uncertainty") == 0)
if (strcmp_nocase(heading->str_vector[i].c_str(), "uncertainty") == 0)
continue;
if (strcmp_nocase(heading->char_vector[i], "uncertainties") == 0)
if (strcmp_nocase(heading->str_vector[i].c_str(), "uncertainties") == 0)
continue;
if (strcmp_nocase(heading->char_vector[i], "isotope_uncertainty") ==
if (strcmp_nocase(heading->str_vector[i].c_str(), "isotope_uncertainty") ==
0)
continue;
/*
@ -661,14 +661,14 @@ spread_row_to_solution(class spread_row *heading, class spread_row *units,
*/
if (heading->type_vector[i] == EMPTY)
continue;
string = heading->char_vector[i];
string = heading->str_vector[i];
string.append(" ");
/*
* Copy in concentration data
*/
if (i >= data->count || data->type_vector[i] == EMPTY)
continue;
string.append(data->char_vector[i]);
string.append(data->str_vector[i]);
string.append(" ");
/*
* Copy in concentration data
@ -676,7 +676,7 @@ spread_row_to_solution(class spread_row *heading, class spread_row *units,
if (units != NULL && i < units->count
&& units->type_vector[i] != EMPTY)
{
string.append(units->char_vector[i]);
string.append(units->str_vector[i]);
}
/*
* Parse string just like read_solution input
@ -828,7 +828,7 @@ spread_row_to_solution(class spread_row *heading, class spread_row *units,
{
for (int ii = 0; ii < heading->count; ii++)
{
error_string = sformatf("%d\t%s\n",ii,heading->char_vector[ii]);
error_string = sformatf("%d\t%s\n",ii,heading->str_vector[ii].c_str());
error_msg(error_string, PHRQ_io::OT_CONTINUE);
}
}
@ -843,7 +843,7 @@ spread_row_to_solution(class spread_row *heading, class spread_row *units,
{
for (int ii = 0; ii < data->count; ii++)
{
error_string = sformatf("%d\t%s\t%d\n",ii,data->char_vector[ii],data->type_vector[ii]);
error_string = sformatf("%d\t%s\t%d\n",ii,data->str_vector[ii].c_str(),data->type_vector[ii]);
error_msg(error_string, PHRQ_io::OT_CONTINUE);
}
}
@ -857,7 +857,7 @@ spread_row_to_solution(class spread_row *heading, class spread_row *units,
{
for (int ii = 0; ii < units->count; ii++)
{
error_string = sformatf("%d\t%s\n",ii,units->char_vector[ii]);
error_string = sformatf("%d\t%s\n",ii,units->str_vector[ii].c_str());
error_msg(error_string, PHRQ_io::OT_CONTINUE);
}
}
@ -1070,8 +1070,7 @@ string_to_spread_row(char *string)
j = copy_token_tab(token, &cptr);
if (j == EOL)
break;
spread_row_ptr->char_vector.push_back(string_duplicate(token.c_str()));
spread_row_ptr->d_vector.push_back(NAN);
spread_row_ptr->str_vector.push_back(token);
if (j == EMPTY || token.size() == 0)
{
spread_row_ptr->empty++;
@ -1085,7 +1084,6 @@ string_to_spread_row(char *string)
else if (j == DIGIT)
{
spread_row_ptr->number++;
spread_row_ptr->d_vector.push_back(strtod(token.c_str(), NULL));
spread_row_ptr->type_vector.push_back(NUMBER);
}
else
@ -1098,6 +1096,9 @@ string_to_spread_row(char *string)
}
spread_row_ptr->count++;
}
assert(spread_row_ptr->count == spread_row_ptr->str_vector.size());
assert(spread_row_ptr->count == spread_row_ptr->type_vector.size());
assert(spread_row_ptr->count == spread_row_ptr->empty + spread_row_ptr->string + spread_row_ptr->number);
return (spread_row_ptr);
}
@ -1106,18 +1107,9 @@ int Phreeqc::
spread_row_free(class spread_row *spread_row_ptr)
/* ---------------------------------------------------------------------- */
{
int i;
if (spread_row_ptr == NULL)
return (OK);
for (i = 0; i < spread_row_ptr->count; i++)
{
spread_row_ptr->char_vector[i] =
(char *) free_check_null(spread_row_ptr->char_vector[i]);
}
spread_row_ptr->char_vector.clear();
spread_row_ptr->d_vector.clear();
spread_row_ptr->str_vector.clear();
spread_row_ptr->type_vector.clear();
delete spread_row_ptr;
return (OK);
@ -1203,14 +1195,6 @@ copy_token_tab(std::string& token, const char **cptr)
i++;
}
}
/*
* Strip trailing spaces
*/
for (j = i - 1; j >= 0; j--)
{
if (j != ' ')
break;
}
return (return_value);
}
@ -1263,7 +1247,7 @@ get_option_string(const char **opt_list, int count_opt_list, const char **next_c
return (j);
}
#ifdef PHREEQCI_GUI
#if defined(PHREEQCI_GUI)
/* ---------------------------------------------------------------------- */
void Phreeqc::
free_spread(void)
@ -1272,29 +1256,18 @@ free_spread(void)
int i;
spread_row_free(g_spread_sheet.heading);
spread_row_free(g_spread_sheet.units);
for (i = 0; i < g_spread_sheet.count_rows; i++)
for (i = 0; i < g_spread_sheet.rows.size(); ++i)
{
spread_row_free(g_spread_sheet.rows[i]);
}
g_spread_sheet.rows = (spread_row**)free_check_null(g_spread_sheet.rows);
g_spread_sheet.rows.clear();
g_spread_sheet.defaults.iso.clear();
g_spread_sheet.defaults.redox = NULL;
g_spread_sheet.defaults.units = NULL;
for (i = 0; i < g_spread_sheet.defaults.count_iso; i++)
{
g_spread_sheet.defaults.iso[i].name =
(const char *)free_check_null((void*)g_spread_sheet.defaults.iso[i].name);
}
g_spread_sheet.defaults.iso =
(class iso*)free_check_null(g_spread_sheet.defaults.iso);
g_spread_sheet.defaults.redox =
(const char *)free_check_null((void*)g_spread_sheet.defaults.redox);
g_spread_sheet.defaults.units =
(const char *)free_check_null((void*)g_spread_sheet.defaults.units);
g_spread_sheet.heading = 0;
g_spread_sheet.units = 0;
g_spread_sheet.count_rows = 0;
g_spread_sheet.defaults.count_iso = 0;
g_spread_sheet.heading = NULL;
g_spread_sheet.units = NULL;
g_spread_sheet.defaults.iso.clear();
}
/* ---------------------------------------------------------------------- */
@ -1302,19 +1275,7 @@ void Phreeqc::
add_row(class spread_row *spread_row_ptr)
/* ---------------------------------------------------------------------- */
{
g_spread_sheet.rows =
(class spread_row **) PHRQ_realloc(g_spread_sheet.rows,
sizeof(class spread_row *) *
(g_spread_sheet.count_rows + 1));
if (g_spread_sheet.rows == NULL)
{
malloc_error();
}
else
{
g_spread_sheet.rows[g_spread_sheet.count_rows++] =
copy_row(spread_row_ptr);
}
g_spread_sheet.rows.push_back(copy_row(spread_row_ptr));
}
/* ---------------------------------------------------------------------- */
@ -1322,74 +1283,9 @@ class spread_row * Phreeqc::
copy_row(class spread_row *spread_row_ptr)
/* ---------------------------------------------------------------------- */
{
int i;
class spread_row *new_spread_row_ptr;
/*
* Allocate space
*/
new_spread_row_ptr =
(class spread_row *) PHRQ_malloc((size_t) sizeof(class spread_row));
if (new_spread_row_ptr == NULL)
spread_row *copy = new spread_row(*spread_row_ptr);
if (copy == NULL)
malloc_error();
new_spread_row_ptr->char_vector =
(char **) PHRQ_malloc((size_t) spread_row_ptr->count *
sizeof(char *));
if (new_spread_row_ptr->char_vector == NULL)
malloc_error();
new_spread_row_ptr->d_vector =
(LDBLE *) PHRQ_malloc((size_t) spread_row_ptr->count * sizeof(LDBLE));
if (new_spread_row_ptr->d_vector == NULL)
malloc_error();
new_spread_row_ptr->type_vector =
(int *) PHRQ_malloc((size_t) spread_row_ptr->count * sizeof(int));
if (new_spread_row_ptr->type_vector == NULL)
malloc_error();
for (i = 0; i < spread_row_ptr->count; i++)
{
new_spread_row_ptr->char_vector[i] =
string_duplicate(spread_row_ptr->char_vector[i]);
new_spread_row_ptr->d_vector[i] = spread_row_ptr->d_vector[i];
new_spread_row_ptr->type_vector[i] = spread_row_ptr->type_vector[i];
}
new_spread_row_ptr->count = spread_row_ptr->count;
new_spread_row_ptr->empty = spread_row_ptr->empty;
new_spread_row_ptr->number = spread_row_ptr->number;
new_spread_row_ptr->string = spread_row_ptr->string;
return new_spread_row_ptr;
return copy;
}
/* ---------------------------------------------------------------------- */
void Phreeqc::
copy_defaults(class defaults *dest_ptr, class defaults *src_ptr)
/* ---------------------------------------------------------------------- */
{
int i;
dest_ptr->count_iso = src_ptr->count_iso;
dest_ptr->density = src_ptr->density;
dest_ptr->iso =
(class iso *) PHRQ_malloc(sizeof(class iso) * src_ptr->count_iso);
if (dest_ptr->iso == NULL)
{
malloc_error();
}
else
{
for (i = 0; i < src_ptr->count_iso; i++)
{
dest_ptr->iso[i] = src_ptr->iso[i];
dest_ptr->iso[i].name = string_duplicate(src_ptr->iso[i].name);
}
}
dest_ptr->pe = src_ptr->pe;
dest_ptr->ph = src_ptr->ph;
dest_ptr->redox = string_duplicate(src_ptr->redox);
dest_ptr->temp = src_ptr->temp;
dest_ptr->units = string_duplicate(src_ptr->units);
dest_ptr->water = src_ptr->water;
dest_ptr->pressure = src_ptr->pressure;
}
#endif