mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-15 16:18:22 +01:00
Merge commit '0aa30d21ac10b0ea13ad3cb1f701e7e3cac7eda7'
This commit is contained in:
Darth Vader
commit
5c0e718999
@ -427,9 +427,11 @@ size_t Phreeqc::list_Exchangers(std::list<std::string> &list_exname)
|
||||
}
|
||||
Phreeqc::Phreeqc(PHRQ_io *io)
|
||||
{
|
||||
//user_print = NULL;
|
||||
//sformatf_buffer = NULL;
|
||||
//basic_interpreter = NULL;
|
||||
user_print = NULL;
|
||||
sformatf_buffer = NULL;
|
||||
basic_interpreter = NULL;
|
||||
count_elts = 0;
|
||||
aphi = NULL;
|
||||
// phrq_io
|
||||
if (io)
|
||||
{
|
||||
@ -1141,9 +1143,11 @@ void Phreeqc::init(void)
|
||||
/*-----------------------------------------------------*/
|
||||
Phreeqc::Phreeqc(const Phreeqc &src)
|
||||
{
|
||||
//user_print = NULL;
|
||||
//sformatf_buffer = NULL;
|
||||
//basic_interpreter = NULL;
|
||||
user_print = NULL;
|
||||
sformatf_buffer = NULL;
|
||||
basic_interpreter = NULL;
|
||||
count_elts = 0;
|
||||
aphi = NULL;
|
||||
//this->phrq_io = src.phrq_io;
|
||||
this->phrq_io = &this->ioInstance;
|
||||
this->init();
|
||||
|
||||
@ -1352,7 +1352,7 @@ protected:
|
||||
* Element List
|
||||
*---------------------------------------------------------------------- */
|
||||
std::vector<class elt_list> elt_list;
|
||||
size_t count_elts = 0; /* number of elements in elt_list = position of next */
|
||||
size_t count_elts; /* number of elements in elt_list = position of next */
|
||||
/*----------------------------------------------------------------------
|
||||
* Reaction
|
||||
*---------------------------------------------------------------------- */
|
||||
@ -1442,7 +1442,7 @@ protected:
|
||||
/* ----------------------------------------------------------------------
|
||||
* USER PRINT COMMANDS
|
||||
* ---------------------------------------------------------------------- */
|
||||
class rate* user_print = 0;
|
||||
class rate* user_print;
|
||||
int n_user_punch_index;
|
||||
|
||||
int fpunchf_user_s_warning;
|
||||
@ -1615,7 +1615,7 @@ protected:
|
||||
PHRQMemHeader* s_pTail;
|
||||
|
||||
/* Basic */
|
||||
PBasic* basic_interpreter = NULL;
|
||||
PBasic* basic_interpreter;
|
||||
|
||||
double (*basic_callback_ptr) (double x1, double x2, const char* str, void* cookie);
|
||||
void* basic_callback_cookie;
|
||||
@ -1716,7 +1716,7 @@ protected:
|
||||
int use_etheta;
|
||||
LDBLE OTEMP, OPRESS;
|
||||
LDBLE A0;
|
||||
class pitz_param* aphi = NULL;
|
||||
class pitz_param* aphi/* = NULL*/;
|
||||
std::vector<class species*> spec;
|
||||
class species** cations, ** anions, ** neutrals; // pointers to spec
|
||||
int count_cations, count_anions, count_neutrals;
|
||||
@ -1740,8 +1740,8 @@ protected:
|
||||
dumper dump_info;
|
||||
StorageBinList delete_info;
|
||||
runner run_info;
|
||||
char* sformatf_buffer = NULL;
|
||||
size_t sformatf_buffer_size = 0;
|
||||
char* sformatf_buffer;
|
||||
size_t sformatf_buffer_size;
|
||||
|
||||
/* readtr.cpp */
|
||||
std::string dump_file_name_cpp;
|
||||
|
||||
@ -501,8 +501,8 @@ process_file_names(int argc, char *argv[], std::istream **db_cookie,
|
||||
line = (char *) free_check_null(line);
|
||||
line_save = (char *) free_check_null(line_save);
|
||||
|
||||
*db_cookie = new std::ifstream(db_file, std::ios_base::in);
|
||||
*input_cookie = new std::ifstream(in_file, std::ios_base::in);
|
||||
*db_cookie = new std::ifstream(db_file.c_str(), std::ios_base::in);
|
||||
*input_cookie = new std::ifstream(in_file.c_str(), std::ios_base::in);
|
||||
}
|
||||
catch (const PhreeqcStop&)
|
||||
{
|
||||
@ -547,7 +547,7 @@ open_input_stream(std::string query, std::string& default_name, std::ios_base::o
|
||||
/*
|
||||
* Open existing file to read
|
||||
*/
|
||||
new_stream = new std::ifstream(name, mode);
|
||||
new_stream = new std::ifstream(name.c_str(), mode);
|
||||
if (new_stream == NULL || !new_stream->is_open())
|
||||
{
|
||||
phrq_io->Set_error_ostream(&std::cerr);
|
||||
@ -606,7 +606,7 @@ open_output_stream(std::string query, std::string& default_name, std::ios_base::
|
||||
/*
|
||||
* Open existing file to read
|
||||
*/
|
||||
new_stream = new std::ofstream(name, mode);
|
||||
new_stream = new std::ofstream(name.c_str(), mode);
|
||||
if (new_stream == NULL || !new_stream->is_open())
|
||||
{
|
||||
phrq_io->Set_error_ostream(&std::cerr);
|
||||
|
||||
@ -448,16 +448,16 @@ public:
|
||||
~Model()
|
||||
{
|
||||
};
|
||||
bool force_prep = false;
|
||||
bool numerical_fixed_volume = false;
|
||||
cxxGasPhase::GP_TYPE gas_phase_type = cxxGasPhase::GP_UNKNOWN;
|
||||
bool force_prep;
|
||||
bool numerical_fixed_volume;
|
||||
cxxGasPhase::GP_TYPE gas_phase_type;
|
||||
std::vector<class phase*> gas_phase;
|
||||
std::vector<const char*> ss_assemblage;
|
||||
std::vector<class phase*> pp_assemblage;
|
||||
std::vector<double> si;
|
||||
std::vector<const char*> add_formula;
|
||||
cxxSurface::DIFFUSE_LAYER_TYPE dl_type = cxxSurface::NO_DL;
|
||||
cxxSurface::SURFACE_TYPE surface_type = cxxSurface::UNKNOWN_DL;
|
||||
cxxSurface::DIFFUSE_LAYER_TYPE dl_type;
|
||||
cxxSurface::SURFACE_TYPE surface_type;
|
||||
std::vector<const char*> surface_comp;
|
||||
std::vector<const char*> surface_charge;
|
||||
};
|
||||
@ -763,7 +763,7 @@ public:
|
||||
}
|
||||
const char* name;
|
||||
const char* mole_balance;
|
||||
int in = FALSE;
|
||||
int in;
|
||||
int number;
|
||||
class master* primary;
|
||||
class master* secondary;
|
||||
@ -926,15 +926,15 @@ public:
|
||||
LDBLE delta_v[9];
|
||||
LDBLE pr_si_f;
|
||||
bool pr_in;
|
||||
int type = SOLID;
|
||||
int type;
|
||||
std::vector<class elt_list> next_elt;
|
||||
std::vector<class elt_list> next_sys_total;
|
||||
int check_equation;
|
||||
CReaction rxn;
|
||||
CReaction rxn_s;
|
||||
CReaction rxn_x;
|
||||
int replaced = FALSE;
|
||||
int in_system = FALSE;
|
||||
int replaced;
|
||||
int in_system;
|
||||
};
|
||||
/*----------------------------------------------------------------------
|
||||
* Master species
|
||||
@ -995,7 +995,7 @@ public:
|
||||
LDBLE total_primary;
|
||||
class element* elt;
|
||||
LDBLE alk;
|
||||
LDBLE gfw = 1;
|
||||
LDBLE gfw;
|
||||
const char* gfw_formula;
|
||||
class unknown* unknown;
|
||||
class species* s;
|
||||
@ -1075,7 +1075,7 @@ public:
|
||||
const char* ss_comp_name;
|
||||
void* ss_comp_ptr;
|
||||
int ss_comp_number;
|
||||
int ss_in = FALSE;
|
||||
int ss_in;
|
||||
const char* surface_comp;
|
||||
const char* surface_charge;
|
||||
LDBLE related_moles;
|
||||
@ -1085,7 +1085,7 @@ public:
|
||||
std::vector<class unknown*> comp_unknowns;
|
||||
class unknown* phase_unknown;
|
||||
LDBLE mass_water;
|
||||
int dissolve_only = FALSE;
|
||||
int dissolve_only;
|
||||
LDBLE inert_moles;
|
||||
LDBLE V_m;
|
||||
LDBLE pressure;
|
||||
@ -1122,10 +1122,10 @@ public:
|
||||
coef = 0; // coefficient of species name
|
||||
}
|
||||
const char* name;
|
||||
LDBLE z = 0;
|
||||
LDBLE z;
|
||||
class species* s;
|
||||
class unknown* unknown;
|
||||
LDBLE coef = 0;
|
||||
LDBLE coef;
|
||||
};
|
||||
class unknown_list
|
||||
{
|
||||
@ -1236,7 +1236,7 @@ public:
|
||||
varbase = NULL;
|
||||
loopbase = NULL;
|
||||
}
|
||||
const char* name = NULL;
|
||||
const char* name;
|
||||
std::string commands;
|
||||
int new_def;
|
||||
void* linebase;
|
||||
@ -1306,7 +1306,7 @@ public:
|
||||
}
|
||||
class spread_row* heading;
|
||||
class spread_row* units;
|
||||
int count_rows = 0;
|
||||
int count_rows;
|
||||
class spread_row** rows;
|
||||
class defaults defaults;
|
||||
};
|
||||
@ -1535,7 +1535,7 @@ public:
|
||||
tot_stag = 0;
|
||||
charge = 0;
|
||||
}
|
||||
const char* name = NULL;
|
||||
const char* name;
|
||||
LDBLE tot1, tot2, tot_stag, charge;
|
||||
};
|
||||
class M_S
|
||||
@ -1580,7 +1580,7 @@ public:
|
||||
const char* species[3];
|
||||
int ispec[3];
|
||||
pitz_param_type type;
|
||||
LDBLE p = 0;
|
||||
LDBLE p;
|
||||
union
|
||||
{
|
||||
LDBLE b0;
|
||||
|
||||
@ -1416,20 +1416,18 @@ solve_with_mask(class inverse *inv_ptr, unsigned long cur_bits)
|
||||
kode = 1;
|
||||
iter = 100000;
|
||||
count_calls++;
|
||||
|
||||
#ifdef INVERSE_CL1MP
|
||||
if (inv_ptr->mp == TRUE)
|
||||
{
|
||||
cl1mp(k, l, m, n,
|
||||
nklmd, n2d, array1,
|
||||
&kode, inv_ptr->mp_tolerance, &iter,
|
||||
delta2, inv_res, &error, inv_cu, inv_iu, inv_is, TRUE, inv_ptr->mp_censor);
|
||||
cl1mp(k, l, m, n, (int)nklmd, (int)n2d, &array1[0],
|
||||
&kode, inv_ptr->mp_tolerance, &iter, &delta2[0], &inv_res[0],
|
||||
&error, &inv_cu[0], &inv_iu[0], &inv_is[0], TRUE, inv_ptr->mp_censor);
|
||||
}
|
||||
else
|
||||
{
|
||||
cl1(k, l, m, n,
|
||||
nklmd, n2d, array1,
|
||||
&kode, toler, &iter, delta2, inv_res, &error, inv_cu, inv_iu, inv_is, TRUE);
|
||||
cl1(k, l, m, n, (int)nklmd, (int)n2d, &array1[0],
|
||||
&kode, toler, &iter, &delta2[0], &inv_res[0],
|
||||
&error, &inv_cu[0], &inv_iu[0], &inv_is[0], TRUE);
|
||||
}
|
||||
#else
|
||||
cl1(k, l, m, n, (int)nklmd, (int)n2d, &array1[0],
|
||||
@ -2422,16 +2420,14 @@ range(class inverse *inv_ptr, unsigned long cur_bits)
|
||||
#ifdef INVERSE_CL1MP
|
||||
if (inv_ptr->mp == TRUE)
|
||||
{
|
||||
cl1mp(k, l, m, n,
|
||||
nklmd, n2d, array1,
|
||||
&kode, inv_ptr->mp_tolerance, &iter,
|
||||
delta2, inv_res, &error2, inv_cu, inv_iu, inv_is, TRUE,
|
||||
inv_ptr->mp_censor);
|
||||
cl1mp(k, l, m, n, (int)nklmd, (int)n2d, &array1[0],
|
||||
&kode, inv_ptr->mp_tolerance, &iter, &delta2[0], &inv_res[0],
|
||||
&error2, &inv_cu[0], &inv_iu[0], &inv_is[0], TRUE, inv_ptr->mp_censor);
|
||||
}
|
||||
else
|
||||
{
|
||||
cl1(k, l, m, n, nklmd, n2d, array1, &kode, toler, &iter, delta2,
|
||||
inv_res, &error2, inv_cu, inv_iu, inv_is, TRUE);
|
||||
cl1(k, l, m, n, (int)nklmd, (int)n2d, &array1[0], &kode, toler, &iter, &delta2[0],
|
||||
&inv_res[0], &error2, &inv_cu[0], &inv_iu[0], &inv_is[0], TRUE);
|
||||
}
|
||||
#else
|
||||
cl1(k, l, m, n, (int)nklmd, (int)n2d, &array1[0], &kode, toler, &iter, &delta2[0],
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user