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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.

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Works only for initial solution calculation.

Still some problems with the solver. Ex1 fails.

Cleaned up organization a little. Ready to start on "reaction" calculation.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@2176 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst 2007-08-07 15:04:13 +00:00
parent 0f2ef116f2
commit c78dd87daf
4 changed files with 35 additions and 32 deletions
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32
ISolution.cxx
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@ -731,6 +731,8 @@ void cxxISolution::ORCH_write_chemistry_minerals(std::ostream &chemistry_dat)
}
}
}
//chemistry_dat << "@mineral(Quartz)" << std::endl;
//chemistry_dat << "@sreaction(Quartz, 10139.1138573668, -2.0, H2O, 1.0, H4SiO4)" << std::endl;
}
void cxxISolution::ORCH_write_input(std::ostream &input_dat)
{
@ -854,7 +856,7 @@ void cxxISolution::ORCH_write_input(std::ostream &input_dat)
return;
}
void cxxISolution::ORCH_write_output(std::ostream &outstream)
void cxxISolution::ORCH_write_output_vars(std::ostream &outstream)
{
outstream << "Var:";
outstream << "\tnr_iter";
@ -928,31 +930,3 @@ void cxxISolution::ORCH_write_output(std::ostream &outstream)
outstream << std::endl;
return;
}
void cxxISolution::ORCH_store_global(std::map < std::string, double > output_map)
{
int i;
tc_x = this->tc;
mass_water_aq_x = this->mass_water;
mu_x = this->mu;
s_h2o->moles = output_map["H2O.con"];
s_h2o->la = log10(output_map["H2O.act"]);
s_h2o->lm = s_h2o->la;
s_h2o->lg = 0;
for (i = 0; i < count_unknowns; i++)
{
residual[i] = 0;
// MB, ALK, CB, SOLUTION_PHASE_BOUNDARY, MU, AH2O
switch (x[i]->type)
{
case MB:
case CB:
case SOLUTION_PHASE_BOUNDARY:
x[i]->sum = this->totals[x[i]->description]*mass_water_aq_x;
break;
case ALK:
x[i]->f = this->total_alkalinity*mass_water_aq_x;
break;
}
}
}

3
ISolution.h
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@ -43,8 +43,7 @@ public:
void ConvertUnits();
void ORCH_write_chemistry(std::ostream &chemistry_dat);
void ORCH_write_input(std::ostream &input_dat);
void ORCH_write_output(std::ostream &input_dat);
void ORCH_store_global(std::map < std::string, double > output_map);
void ORCH_write_output_vars(std::ostream &input_dat);
protected:
friend class cxxISolutionComp; // for this->pe access

30
Solution.cxx
View File

@ -964,6 +964,7 @@ double cxxSolution::get_master_activity(char *string)const
return(it->second);
}
}
void cxxSolution::ORCH_read(std::vector <std::pair <std::string, double> > output_vector, std::vector < std::pair < std::string, double > >::iterator &it)
{
this->tc = it->second; it++;
@ -1038,6 +1039,35 @@ void cxxSolution::ORCH_read(std::vector <std::pair <std::string, double> > outpu
s_ptr->lg = s_ptr->la - s_ptr->lm;
}
}
void cxxSolution::ORCH_store_global(std::map < std::string, double > output_map)
{
int i;
tc_x = this->tc;
mass_water_aq_x = this->mass_water;
mu_x = this->mu;
s_h2o->moles = output_map["H2O.con"];
s_h2o->la = log10(output_map["H2O.act"]);
s_h2o->lm = s_h2o->la;
s_h2o->lg = 0;
for (i = 0; i < count_unknowns; i++)
{
residual[i] = 0;
// MB, ALK, CB, SOLUTION_PHASE_BOUNDARY, MU, AH2O
switch (x[i]->type)
{
case MB:
case CB:
case SOLUTION_PHASE_BOUNDARY:
x[i]->sum = this->totals[x[i]->description]*mass_water_aq_x;
break;
case ALK:
x[i]->f = this->total_alkalinity*mass_water_aq_x;
break;
}
}
}
#ifdef USE_MPI
#include <mpi.h>
/* ---------------------------------------------------------------------- */

2
Solution.h
View File

@ -85,7 +85,7 @@ public:
void multiply(double extensive);
void ORCH_write(std::ostream& headings, std::ostream& input_data)const;
void ORCH_read(std::vector <std::pair <std::string, double> > output_vector, std::vector < std::pair < std::string, double > >::iterator &it);
void ORCH_store_global(std::map < std::string, double > output_map);
#ifdef USE_MPI
void mpi_pack(std::vector<int>& ints, std::vector<double>& doubles);