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Error, used last_good_y instead of kinetic_y at final step.

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git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7618 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst 2013-04-04 21:40:35 +00:00
parent 4733f935ed
commit 6917e9be1e
1 changed files with 12 additions and 3 deletions
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15
kinetics.cpp
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@ -2173,7 +2173,8 @@ RESTART:
use.Set_ss_assemblage_ptr(Utilities::Rxn_find(Rxn_ss_assemblage_map, cvode_ss_assemblage_save->Get_n_user()));
}
// put remaining kinetic reaction in last_good_y for update
N_VScale(1.0, kinetics_y, cvode_last_good_y);
if (!cvode_update_reactants(i, nsaver))
{
warning_msg("FAIL 2 after successful integration in CVode");
@ -3284,23 +3285,31 @@ cvode_update_reactants(int i, int nsaver)
for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++)
{
cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]);
cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]);
// Adds reaction defined by last_good_y
kinetics_comp_ptr->Set_moles(Ith(cvode_last_good_y, j + 1));
//kinetics_comp_ptr->Set_m(kinetics_comp_ptr->Get_m() - kinetics_comp_ptr->Get_moles());
// Reduces m
kinetics_comp_ptr->Set_m(m_original[j] - kinetics_comp_ptr->Get_moles());
m_original[j] = kinetics_comp_ptr->Get_m();
m_temp[j] = kinetics_comp_ptr->Get_m();
if (kinetics_comp_ptr->Get_m() < 0)
{
kinetics_comp_ptr->Set_moles(m_original[j]);
kinetics_comp_ptr->Set_m(0.0);
}
}
// calculates net reaction
calc_final_kinetic_reaction(kinetics_ptr);
// runs previous solution plus net reaction
if (set_and_run_wrapper(i, NOMIX, TRUE, nsaver, 1.0) == MASS_BALANCE)
{
error_msg("CVODE step was bad", STOP);
return false;
}
// saves result to reactants defined by saver
saver();
for (int j = 0; j < n_reactions; j++)