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https://git.gfz-potsdam.de/naaice/iphreeqc.git
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Have version working that formats an input file for Orchestra, runs Orchestra with a system call to a batch file, reads results from Orchestra, stores results in global phreeqc storage, and prints results.
Works only for initial solution calculation. Still some problems with the solver. Ex1 fails. git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@2167 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst
parent
ea61d055f0
commit
0f2ef116f2
108
ISolution.cxx
108
ISolution.cxx
@ -788,7 +788,11 @@ void cxxISolution::ORCH_write_input(std::ostream &input_dat)
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master_ptr = master_bsearch (iter->first);
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assert (master_ptr != NULL);
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std::string ename(iter->first);
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double coef = master_ptr->coef;
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if (master_ptr->coef == 0)
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{
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coef = 1;
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}
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if (ename != "Alkalinity")
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{
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ename = master_ptr->s->name;
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@ -798,14 +802,14 @@ void cxxISolution::ORCH_write_input(std::ostream &input_dat)
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if (iter->second.get_equation_name() == NULL)
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{
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headings << ename << "\t";
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data << (this->totals.find(iter->first))->second << "\t";
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data << (this->totals.find(iter->first))->second / coef << "\t";
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} else
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{
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std::string name(iter->second.get_equation_name());
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if (name == "charge")
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{
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headings << ename << "\t";
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data << (this->totals.find(iter->first))->second << "\t";
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data << (this->totals.find(iter->first))->second /coef << "\t";
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} else
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{
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int n;
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@ -924,85 +928,31 @@ void cxxISolution::ORCH_write_output(std::ostream &outstream)
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outstream << std::endl;
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return;
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}
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/* ---------------------------------------------------------------------- */
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int
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initial_solutions (int print)
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/* ---------------------------------------------------------------------- */
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{
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/*
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* Go through list of solutions, make initial solution calculations
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* for any marked "new".
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*/
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int i, converge, converge1;
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int n, last, n_user, print1;
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char token[2 * MAX_LENGTH];
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state = INITIAL_SOLUTION;
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set_use ();
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for (n = 0; n < count_solution; n++)
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void cxxISolution::ORCH_store_global(std::map < std::string, double > output_map)
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{
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int i;
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tc_x = this->tc;
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mass_water_aq_x = this->mass_water;
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mu_x = this->mu;
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s_h2o->moles = output_map["H2O.con"];
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s_h2o->la = log10(output_map["H2O.act"]);
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s_h2o->lm = s_h2o->la;
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s_h2o->lg = 0;
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for (i = 0; i < count_unknowns; i++)
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{
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initial_solution_isotopes = FALSE;
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if (solution[n] != NULL && solution[n]->new_def == TRUE)
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residual[i] = 0;
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// MB, ALK, CB, SOLUTION_PHASE_BOUNDARY, MU, AH2O
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switch (x[i]->type)
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{
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if (print1 == TRUE && print == TRUE)
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{
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dup_print ("Beginning of initial solution calculations.", TRUE);
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print1 = FALSE;
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}
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if (print == TRUE)
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{
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sprintf (token, "Initial solution %d.\t%.350s", solution[n]->n_user,
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solution[n]->description);
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dup_print (token, FALSE);
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}
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use.solution_ptr = solution[n];
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prep ();
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k_temp (solution[n]->tc);
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set (TRUE);
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converge = model ();
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if (converge == ERROR && diagonal_scale == FALSE)
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{
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diagonal_scale = TRUE;
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set (TRUE);
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converge = model ();
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diagonal_scale = FALSE;
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}
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converge1 = check_residuals ();
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sum_species ();
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add_isotopes (solution[n]);
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punch_all ();
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print_all ();
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/* free_model_allocs(); */
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if (converge == ERROR || converge1 == ERROR)
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{
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error_msg ("Model failed to converge for initial solution.", STOP);
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}
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n_user = solution[n]->n_user;
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last = solution[n]->n_user_end;
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/* copy isotope data */
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if (solution[n]->count_isotopes > 0)
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{
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count_isotopes_x = solution[n]->count_isotopes;
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isotopes_x =
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(struct isotope *) PHRQ_realloc (isotopes_x,
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(size_t) count_isotopes_x *
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sizeof (struct isotope));
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if (isotopes_x == NULL)
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malloc_error ();
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memcpy (isotopes_x, solution[n]->isotopes,
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(size_t) count_isotopes_x * sizeof (struct isotope));
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}
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else
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{
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count_isotopes_x = 0;
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}
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xsolution_save (n_user);
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for (i = n_user + 1; i <= last; i++)
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{
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solution_duplicate (n_user, i);
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}
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case MB:
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case CB:
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case SOLUTION_PHASE_BOUNDARY:
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x[i]->sum = this->totals[x[i]->description]*mass_water_aq_x;
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break;
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case ALK:
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x[i]->f = this->total_alkalinity*mass_water_aq_x;
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break;
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}
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}
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initial_solution_isotopes = FALSE;
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return (OK);
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}
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@ -44,7 +44,8 @@ public:
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void ORCH_write_chemistry(std::ostream &chemistry_dat);
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void ORCH_write_input(std::ostream &input_dat);
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void ORCH_write_output(std::ostream &input_dat);
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void print();
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void ORCH_store_global(std::map < std::string, double > output_map);
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protected:
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friend class cxxISolutionComp; // for this->pe access
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double density;
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@ -506,7 +506,7 @@ void cxxSolution::dump_raw(std::ostream& s_oss, unsigned int indent)const
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return;
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}
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void cxxSolution::write_orchestra(std::ostream& headings, std::ostream& data)const
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void cxxSolution::ORCH_write(std::ostream& headings, std::ostream& data)const
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{
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data.precision(DBL_DIG - 1);
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@ -964,7 +964,7 @@ double cxxSolution::get_master_activity(char *string)const
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return(it->second);
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}
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}
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void cxxSolution::read_orchestra(std::vector <std::pair <std::string, double> > output_vector, std::vector < std::pair < std::string, double > >::iterator &it)
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void cxxSolution::ORCH_read(std::vector <std::pair <std::string, double> > output_vector, std::vector < std::pair < std::string, double > >::iterator &it)
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{
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this->tc = it->second; it++;
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this->ph = it->second; it++;
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@ -1033,6 +1033,7 @@ void cxxSolution::read_orchestra(std::vector <std::pair <std::string, double> >
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struct species *s_ptr = s_search(token);
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if (s_ptr == NULL) error_msg("Species not found in orchestra read", STOP);
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s_ptr->la = log10(it->second); it++;
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s_ptr->moles = it->second * this->mass_water;
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s_ptr->lm = log10(it->second); it++;
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s_ptr->lg = s_ptr->la - s_ptr->lm;
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}
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@ -80,11 +80,11 @@ public:
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struct solution *cxxSolution2solution();
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void dump_raw(std::ostream& s_oss, unsigned int indent)const;
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void write_orchestra(std::ostream& headings, std::ostream& input_data)const;
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void read_raw(CParser& parser);
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void multiply(double extensive);
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void read_orchestra(std::vector <std::pair <std::string, double>> output_vector, std::vector < std::pair < std::string, double > >::iterator &it);
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void ORCH_write(std::ostream& headings, std::ostream& input_data)const;
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void ORCH_read(std::vector <std::pair <std::string, double> > output_vector, std::vector < std::pair < std::string, double > >::iterator &it);
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#ifdef USE_MPI
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