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Bug showed up in PHAST. Errors in definition of surface related to mineral or kinetics were not detected.

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git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@10606 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst 2015-12-28 22:12:48 +00:00
parent c6f09779a8
commit 4dc54757e6
1 changed files with 57 additions and 1 deletions
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58
prep.cpp
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@ -9,6 +9,7 @@
#include "SSassemblage.h"
#include "SS.h"
#include "Solution.h"
#include "cxxKinetics.h"
/* ---------------------------------------------------------------------- */
int Phreeqc::
prep(void)
@ -3655,6 +3656,23 @@ setup_surface(void)
*/
if (use.Get_surface_ptr()->Get_related_phases())
{
cxxPPassemblage *pp_ptr = Utilities::Rxn_find(Rxn_pp_assemblage_map, use.Get_n_surface_user());
for (size_t i = 0; i < (int) use.Get_surface_ptr()->Get_surface_comps().size(); i++)
{
if (use.Get_surface_ptr()->Get_surface_comps()[i].Get_phase_name().size() > 0)
{
if (pp_ptr == NULL ||
(pp_ptr->Get_pp_assemblage_comps().find(use.Get_surface_ptr()->Get_surface_comps()[i].Get_phase_name()) ==
pp_ptr->Get_pp_assemblage_comps().end()))
{
Rxn_new_surface.insert(use.Get_n_surface_user());
cxxSurface *surf_ptr = Utilities::Rxn_find(Rxn_surface_map, use.Get_n_surface_user());
surf_ptr->Set_new_def(true);
this->tidy_min_surface();
return (FALSE);
}
}
}
for (int i = 0; i < count_unknowns; i++)
{
if (x[i]->type != SURFACE_CB)
@ -3702,7 +3720,21 @@ setup_surface(void)
* check related kinetics
*/
if (use.Get_surface_ptr()->Get_related_rate())
{
{
cxxKinetics *kinetics_ptr = Utilities::Rxn_find(Rxn_kinetics_map, use.Get_n_surface_user());
for (size_t i = 0; i < (int) use.Get_surface_ptr()->Get_surface_comps().size(); i++)
{
if (use.Get_surface_ptr()->Get_surface_comps()[i].Get_rate_name().size() > 0)
{
if (kinetics_ptr == NULL ||
(kinetics_ptr->Find(use.Get_surface_ptr()->Get_surface_comps()[i].Get_rate_name()) == NULL))
{
Rxn_new_surface.insert(use.Get_n_surface_user());
this->tidy_kin_surface();
return (FALSE);
}
}
}
for (int i = 0; i < count_unknowns; i++)
{
if (x[i]->type != SURFACE_CB)
@ -6099,6 +6131,30 @@ check_same_model(void)
if (last_model.surface_comp[i] !=
string_hsave(use.Get_surface_ptr()->Get_surface_comps()[i].Get_formula().c_str()))
return (FALSE);
if (use.Get_surface_ptr()->Get_surface_comps()[i].Get_phase_name().size() > 0)
{
cxxPPassemblage *pp_ptr = Utilities::Rxn_find(Rxn_pp_assemblage_map, use.Get_n_surface_user());
if (pp_ptr == NULL || (pp_ptr->Get_pp_assemblage_comps().find(use.Get_surface_ptr()->Get_surface_comps()[i].Get_phase_name()) ==
pp_ptr->Get_pp_assemblage_comps().end()))
{
Rxn_new_surface.insert(use.Get_n_surface_user());
cxxSurface *surf_ptr = Utilities::Rxn_find(Rxn_surface_map, use.Get_n_surface_user());
surf_ptr->Set_new_def(true);
this->tidy_min_surface();
return (FALSE);
}
}
if (use.Get_surface_ptr()->Get_surface_comps()[i].Get_rate_name().size() > 0)
{
cxxKinetics *kinetics_ptr = Utilities::Rxn_find(Rxn_kinetics_map, use.Get_n_surface_user());
if (kinetics_ptr == NULL ||
(kinetics_ptr->Find(use.Get_surface_ptr()->Get_surface_comps()[i].Get_rate_name()) == NULL))
{
Rxn_new_surface.insert(use.Get_n_surface_user());
this->tidy_kin_surface();
return (FALSE);
}
}
}
for (i = 0; i < (int) use.Get_surface_ptr()->Get_surface_charges().size(); i++)
{