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Have surface species data saved in the charge class.

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Now need to expose it with PhreeqcRM

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9896 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst 2015-06-25 22:44:39 +00:00
parent e5a9600447
commit 37b8b3f49e
2 changed files with 26 additions and 2 deletions
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2
SurfaceCharge.h
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@ -103,6 +103,7 @@ public:
void Set_diffuse_layer_totals(cxxNameDouble & nd) {this->diffuse_layer_totals = nd;}
std::map<LDBLE, cxxSurfDL> &Get_g_map(void) {return g_map;}
void Set_g_map(std::map<LDBLE, cxxSurfDL> & t) {g_map = t;}
std::map<int, double> & Get_dl_species_map(void) {return this->dl_species_map;}
protected:
std::string name;
@ -117,6 +118,7 @@ protected:
LDBLE sigma0, sigma1, sigma2, sigmaddl;
std::map<LDBLE, cxxSurfDL> g_map;
const static std::vector < std::string > vopts;
std::map<int, double> dl_species_map;
};
#endif // !defined(SURFACECHARGE_H_INCLUDED)

26
mainsubs.cpp
View File

@ -1534,7 +1534,7 @@ xsolution_save(int n_user)
*/
temp_solution.Get_totals()[master[i]->elt->name] = master[i]->total;
}
if (pitzer_model == TRUE || sit_model == TRUE)
if (pitzer_model == TRUE || sit_model == TRUE || this->save_species)
{
for (int j = 0; j < count_s_x; j++)
{
@ -1603,7 +1603,7 @@ xsolution_save(int n_user)
{
temp_solution.Get_species_map()[s_x[i]->number] = s_x[i]->moles / temp_solution.Get_soln_vol();
}
}
}
}
/*
* Save solution
@ -1731,6 +1731,28 @@ xsurface_save(int n_user)
}
}
}
if (!(dl_type_x == cxxSurface::NO_DL))
{
cxxSurface *surface_ptr = &temp_surface;
for (size_t i = 0; i < surface_ptr->Get_surface_charges().size(); i++)
{
cxxSurfaceCharge & charge_ref = surface_ptr->Get_surface_charges()[i];
double mass_water_surface = charge_ref.Get_mass_water();
for (int j = 0; j < count_s_x; j++)
{
if (s_x[j]->type > HPLUS)
continue;
double molality = under(s_x[j]->lm);
double g = charge_ref.Get_g_map()[s_x[j]->z].Get_g();
double moles_excess = mass_water_aq_x * molality * (g * s_x[j]->erm_ddl +
mass_water_surface /
mass_water_aq_x * (s_x[j]->erm_ddl - 1));
double c = (mass_water_surface * molality + moles_excess) / mass_water_surface;
charge_ref.Get_dl_species_map()[s_x[j]->number] = c;
}
}
}
/*
* Finish up
*/