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Still has problems, but roughed in xsolution_save and xexchange_save

Browse Source 
as constructor methods for Solution and Exchange.
Takes c storage and makes C++ objects after a calculation.



git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@2062 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst 2007-05-31 21:59:00 +00:00
parent 7830f46d8d
commit a7a19e57f4
10 changed files with 268 additions and 52 deletions
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31
ExchComp.h
View File

@ -21,9 +21,6 @@ public:
~cxxExchComp();
struct master *get_master();
char *get_formula()const {return this->formula;}
char *get_phase_name()const {return this->phase_name;}
char *get_rate_name()const {return this->rate_name;}
static struct exch_comp *cxxExchComp2exch_comp(std::list<cxxExchComp>& el);
@ -33,6 +30,34 @@ public:
void read_raw(CParser& parser);
char * get_formula()const { return this->formula;}
void set_formula(char * cstring) { this->formula = cstring;}
double get_moles()const { return this->moles;}
void set_moles(double d) { this->moles = d;}
double get_la()const { return this->la;}
void set_la(double d) { this->la = d;}
double get_charge_balance()const { return this->charge_balance;}
void set_charge_balance(double d) { this->charge_balance = d;}
char * get_phase_name()const { return this->phase_name;}
void set_phase_name(char * cstring) { this->phase_name = cstring;}
double get_phase_proportion()const { return this->phase_proportion;}
void set_phase_proportion(double d) { this->phase_proportion = d;}
char * get_rate_name()const { return this->rate_name;}
void set_rate_name(char * cstring) { this->rate_name = cstring;}
double get_formula_z()const { return this->formula_z;}
void set_formula_z(double d) { this->formula_z = d;}
void set_totals(struct elt_list *e_l, int count)
{this->totals = cxxNameDouble(e_l, count);}
void set_totals(struct elt_list *e_l)
{this->totals = cxxNameDouble(e_l);}
void set_totals(cxxNameDouble nd)
{this->totals = nd;}
void set_formula_totals(struct elt_list *e_l, int count)
{this->formula_totals = cxxNameDouble(e_l, count);}
void set_formula_totals(struct elt_list *e_l)
{this->formula_totals = cxxNameDouble(e_l);}
void set_formula_totals(cxxNameDouble nd)
{this->formula_totals = nd;}
const cxxNameDouble &get_totals()const
{

80
Exchange.cxx
View File

@ -85,6 +85,84 @@ cxxNumKeyword()
}
}
cxxExchange::cxxExchange(int n_user)
//
// constructor for cxxExchange from reaction calculation
// equivalent of xexchange_save
// std::list<cxxExchComp> exchComps;
// bool pitzer_exchange_gammas;
// cxxNameDouble totals;
:
cxxNumKeyword()
{
int i;
//this->set_description(exchange_ptr->description);
this->n_user = n_user;
this->n_user_end = n_user;
this->pitzer_exchange_gammas = (use.exchange_ptr->pitzer_exchange_gammas == TRUE);
this->totals.type = cxxNameDouble::ND_ELT_MOLES;
for (i = 0; i < count_unknowns; i++)
{
if (x[i]->type == EXCH)
{
cxxExchComp ec;
//char * formula;
ec.set_formula (x[i]->exch_comp->formula);
//double moles;
ec.set_moles (0.0);
//cxxNameDouble formula_totals;
ec.set_formula_totals (x[i]->exch_comp->formula_totals);
//cxxNameDouble totals; see below
//double la;
ec.set_la (x[i]->master[0]->s->la);
//double charge_balance; see below
//char *phase_name;
ec.set_phase_name (x[i]->exch_comp->phase_name);
//double phase_proportion;
ec.set_phase_proportion (x[i]->exch_comp->phase_proportion);
//char *rate_name;
ec.set_rate_name (x[i]->exch_comp->rate_name);
//double formula_z;
ec.set_formula_z (x[i]->exch_comp->formula_z);
// calculate charge and totals
count_elts = 0;
paren_count = 0;
double charge = 0.0;
int j;
for (j = 0; j < count_species_list; j++)
{
if (species_list[j].master_s == x[i]->master[0]->s)
{
add_elt_list (species_list[j].s->next_elt,
species_list[j].s->moles);
charge += species_list[j].s->moles * species_list[j].s->z;
}
}
// Keep exchanger related to phase even if none currently in solution
if (x[i]->exch_comp->phase_name != NULL && count_elts == 0)
{
add_elt_list (x[i]->master[0]->s->next_elt, 1e-20);
}
//double charge_balance
ec.set_charge_balance (charge);
//cxxNameDouble totals;
if (count_elts > 0)
{
qsort (elt_list, (size_t) count_elts,
(size_t) sizeof (struct elt_list), elt_list_compare);
elt_list_combine ();
}
ec.set_totals(elt_list, count_elts);
// add to comp list
this->exchComps.push_back(ec);
}
}
}
cxxExchange::~cxxExchange()
{
}
@ -330,4 +408,4 @@ void cxxExchange::totalize()
this->totals.add_extensive(it->get_totals(), 1.0);
}
return;
}
}

1
Exchange.h
View File

@ -16,6 +16,7 @@ class cxxExchange : public cxxNumKeyword
public:
cxxExchange();
cxxExchange(int n_user);
cxxExchange(struct exchange *);
cxxExchange(const std::map<int, cxxExchange> &exchange_map, cxxMix &mx, int n_user);
~cxxExchange();

2
GasPhase.cxx
View File

@ -381,4 +381,4 @@ void cxxGasPhase::totalize()
}
}
return;
}
}

2
ISolution.cxx
View File

@ -885,4 +885,4 @@ void cxxISolution::ORCH_write_output(std::ostringstream &outstream)
}
outstream << std::endl;
return;
}
}

16
NameDouble.cxx
View File

@ -41,6 +41,22 @@ cxxNameDouble::cxxNameDouble(struct elt_list *elt_list_ptr)
}
this->type = ND_ELT_MOLES;
}
cxxNameDouble::cxxNameDouble(struct elt_list *elt_list_ptr, int count)
//
// constructor for cxxNameDouble from list of elt_list with known count
//
{
int i;
if (elt_list_ptr != NULL) {
for (i = 0; i < count; i++)
{
(*this)[elt_list_ptr[i].elt->name] = elt_list_ptr[i].coef;
}
}
this->type = ND_ELT_MOLES;
}
cxxNameDouble::cxxNameDouble(const cxxNameDouble &old, double factor)
//
// constructor for cxxNameDouble from list of elt_list

1
NameDouble.h
View File

@ -24,6 +24,7 @@ public:
cxxNameDouble();
cxxNameDouble(struct elt_list *);
cxxNameDouble(struct elt_list *, int count);
cxxNameDouble(struct conc *);
cxxNameDouble(struct master_activity *ma, int count, ND_TYPE);
cxxNameDouble(struct name_coef *nc, int count);

178
Solution.cxx
View File

@ -113,6 +113,140 @@ cxxNumKeyword()
}
}
cxxSolution::cxxSolution(int n_user)
//
// constructor for cxxSolution from results of calculation
//
:
cxxNumKeyword()
{
//this->set_description none;
this->n_user = n_user;
this->n_user_end = n_user;
this->tc = tc_x;
this->ph = ph_x;
this->pe = solution_pe_x;
this->mu = mu_x;
this->ah2o = ah2o_x;
this->total_h = total_h_x;
this->total_o = total_o_x;
this->cb = cb_x;
this->mass_water = mass_water_aq_x;
this->total_alkalinity = total_alkalinity;
this->totals.type = cxxNameDouble::ND_ELT_MOLES;
this->master_activity.type = cxxNameDouble::ND_SPECIES_LA;
this->species_gamma.type = cxxNameDouble::ND_SPECIES_GAMMA;
/*
* Add in minor isotopes if initial solution calculation
*/
int i;
if (initial_solution_isotopes == TRUE)
{
struct master *master_ptr, *master_i_ptr;
for (i = 0; i < count_master_isotope; i++)
{
if (master_isotope[i]->moles > 0)
{
master_i_ptr = master_bsearch (master_isotope[i]->name);
master_ptr = master_isotope[i]->elt->master;
if (master_isotope[i]->minor_isotope == TRUE)
{
master_i_ptr->total = master_isotope[i]->moles;
if (master_ptr->total > 0)
{
master_i_ptr->s->la =
master_ptr->s->la +
log10 (master_i_ptr->total / master_ptr->total);
}
else
{
master_i_ptr->s->la = master_ptr->s->la;
}
}
else if (master_isotope[i]->minor_isotope == FALSE
&& master_ptr->s != s_hplus && master_ptr->s != s_h2o)
{
if (master_ptr->s->secondary != NULL)
{
master_ptr->s->secondary->total = master_isotope[i]->moles;
}
else
{
master_ptr->s->primary->total = master_isotope[i]->moles;
}
}
}
}
}
/*
cxxNameDouble totals;
cxxNameDouble master_activity;
cxxNameDouble species_gamma;
cxxSolutionIsotopeList isotopes;
*/
// totals and master_activity
for (i = 0; i < count_master; i++)
{
if (master[i]->s->type == EX ||
master[i]->s->type == SURF || master[i]->s->type == SURF_PSI)
continue;
if (master[i]->s == s_hplus) continue;
if (master[i]->s == s_h2o) continue;
if (master[i]->in != FALSE)
{
this->master_activity[master[i]->elt->name] = master[i]->s->la;
}
if (master[i]->total <= MIN_TOTAL)
{
master[i]->total = 0.0;
master[i]->total_primary = 0.0;
continue;
}
this->totals[master[i]->elt->name] = master[i]->total;
}
// species_gammas for Pitzer
if (pitzer_model == TRUE)
{
int j;
for (j = 0; j < count_s; j++)
{
if (s[j]->lg != 0.0)
{
this->species_gamma[s[j]->name] = s[j]->lg;
}
}
}
// Save isotope data
if (count_isotopes_x > 0)
{
for (i = 0; i < count_isotopes_x; i++)
{
cxxSolutionIsotope cxxiso;
cxxiso.set_isotope_number (isotopes_x[i].isotope_number);
cxxiso.set_elt_name (isotopes_x[i].elt_name);
cxxiso.set_isotope_name (isotopes_x[i].isotope_name);
cxxiso.set_total (isotopes_x[i].master->total);
if (isotopes_x[i].master == s_hplus->secondary)
{
cxxiso.set_total (2 * mass_water_aq_x / gfw_water);
}
if (isotopes_x[i].master == s_h2o->secondary)
{
cxxiso.set_total (mass_water_aq_x / gfw_water);
}
// cxxiso.ratio
// cxxiso.ratio_uncertainty
// cxxiso.ratio_uncertainty_defined
this->isotopes.push_back(cxxiso);
}
}
}
cxxSolution::~cxxSolution()
{
}
@ -1057,50 +1191,6 @@ void cxxSolution::set_master_activity(char *string, double d)
{
this->master_activity[string] = d;
}
#ifdef SKIP
#include "../hst.h"
/* ---------------------------------------------------------------------- */
void cxxSolution::xsolution_save(int n)
/* ---------------------------------------------------------------------- */
{
/*
* Save solution composition into Solution class
*
* input: n is pointer number in solution
*/
this->set_description(" ");
this->n_user = n;
this->n_user_end = n;
this->tc = tc_x;
this->ph = ph_x;
this->pe = solution_pe_x;
this->mu = mu_x;
this->ah2o = ah2o_x;
this->total_h = total_h_x;
this->total_o = total_o_x;
this->cb = cb_x;
this->mass_water = mass_water_aq_x;
this->total_alkalinity = total_alkalinity;
/*
* Copy totals data
*/
for (int j = 2; j < count_total; j++) {
this->totals.insert(buffer[j].master->elt->name, buffer[j].master->total_primary);
}
for (int j = 0; j < count_activity_list; j++) {
this->master_activity.insert(activity_list[j].master->elt->name, activity_list[j].master->s->la);
}
if (pitzer_model == TRUE) {
for (int j= 0; j < count_s; j++) {
if (s[j]->lg != 0.0) {
this->species_gamma.insert(s[j]->name, s[j]->lg);
}
}
}
}
#endif
#include "ISolution.h"
#include "Exchange.h"

1
Solution.h
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@ -22,6 +22,7 @@ class cxxSolution : public cxxNumKeyword
public:
cxxSolution();
cxxSolution(struct solution *);
cxxSolution(int n_user);
cxxSolution(const std::map<int, cxxSolution> &solution_map, cxxMix &mx, int n_user);
~cxxSolution();

8
SolutionIsotope.h
View File

@ -27,10 +27,14 @@ public:
CParser::STATUS_TYPE read_raw(CParser& parser);
char * get_isotope_name()const { return this->isotope_name;}
void set_isotope_name(char * cstring) { this->isotope_name = cstring;}
double get_isotope_number()const { return this->isotope_number;}
void set_isotope_number(double d) { this->isotope_number = d;}
char * get_elt_name()const { return this->elt_name;}
void set_elt_name(char * cstring) { this->elt_name = cstring;}
char * get_isotope_name()const { return this->isotope_name;}
void set_isotope_name(char * cstring) { this->isotope_name = cstring;}
double get_total()const { return this->total;}
void set_total(double d) { this->total = d;}
double get_ratio()const { return this->ratio; }