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Working with gas phase.

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Bug in calculation of total pressure of mix.
Other issues when element of a gas component was not present in the system.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8879 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst 2014-07-29 17:25:52 +00:00
parent 1c3b396536
commit 87ad76934b
4 changed files with 35 additions and 18 deletions
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8
GasPhase.cxx
View File

@ -137,6 +137,12 @@ cxxGasPhase::cxxGasPhase(std::map < int, cxxGasPhase > &entity_map,
const std::map < int, LDBLE > & mixcomps = mx.Get_mixComps();
std::map < int, LDBLE >::const_iterator it;
this->total_p = 0;
double sum_fractions = 0.0;
for (it = mixcomps.begin(); it != mixcomps.end(); it++)
{
sum_fractions += it->second;
}
for (it = mixcomps.begin(); it != mixcomps.end(); it++)
{
if (entity_map.find(it->first) != entity_map.end())
@ -148,7 +154,7 @@ cxxGasPhase::cxxGasPhase(std::map < int, cxxGasPhase > &entity_map,
this->solution_equilibria = entity_ptr->solution_equilibria;
this->n_solution = entity_ptr->n_solution;
this->type = entity_ptr->type;
this->total_p = entity_ptr->total_p * it->second;
this->total_p += entity_ptr->total_p * it->second / sum_fractions;
this->total_moles = entity_ptr->total_moles * it->second;
this->volume = entity_ptr->volume * it->second;
this->v_m = entity_ptr->v_m * it->second;

8
Solution.cxx
View File

@ -1067,6 +1067,14 @@ cxxSolution::Update(LDBLE h_tot, LDBLE o_tot, LDBLE charge, const cxxNameDouble
// Don`t bother to update activities?
//this->Update(const_nd);
this->totals = const_nd;
cxxNameDouble::iterator it;
for (it = this->totals.begin(); it != this->totals.end(); it++)
{
if (it->second < 1e-14)
{
it->second = 0.0;
}
}
}
void
cxxSolution::Update_activities(const cxxNameDouble &original_tot)

18
gases.cpp
View File

@ -183,17 +183,14 @@ build_fixed_volume_gas(void)
{
master_ptr = rxn_ptr->s->secondary;
}
else
else if (rxn_ptr->s->primary != NULL && rxn_ptr->s->primary->in == TRUE)
{
master_ptr = rxn_ptr->s->primary;
}
if (master_ptr == NULL)
else
{
error_string = sformatf(
"Element needed for gas component, %s, is not in model.",
phase_ptr->name);
warning_msg(error_string);
continue;
master_ptr = master_bsearch_primary(rxn_ptr->s->name);
master_ptr->s->la = -999.0;
}
if (debug_prep == TRUE)
{
@ -265,10 +262,15 @@ build_fixed_volume_gas(void)
{
master_ptr = rxn_ptr->s->secondary;
}
else
else if (rxn_ptr->s->primary != NULL && rxn_ptr->s->primary->in == TRUE)
{
master_ptr = rxn_ptr->s->primary;
}
else
{
master_ptr = master_bsearch_primary(rxn_ptr->s->name);
master_ptr->s->la = -999.0;
}
if (master_ptr == NULL)
{

19
prep.cpp
View File

@ -509,17 +509,14 @@ build_gas_phase(void)
{
master_ptr = rxn_ptr->s->secondary;
}
else
else if (rxn_ptr->s->primary != NULL && rxn_ptr->s->primary->in == TRUE)
{
master_ptr = rxn_ptr->s->primary;
}
if (master_ptr == NULL)
else
{
error_string = sformatf(
"Element needed for gas component, %s, is not in model.",
phase_ptr->name);
warning_msg(error_string);
continue;
master_ptr = master_bsearch_primary(rxn_ptr->s->name);
master_ptr->s->la = -999.0;
}
if (debug_prep == TRUE)
{
@ -591,11 +588,15 @@ build_gas_phase(void)
{
master_ptr = rxn_ptr->s->secondary;
}
else
else if (rxn_ptr->s->primary != NULL && rxn_ptr->s->primary->in == TRUE)
{
master_ptr = rxn_ptr->s->primary;
}
else
{
master_ptr = master_bsearch_primary(rxn_ptr->s->name);
master_ptr->s->la = -999.0;
}
if (master_ptr == NULL)
{
error_string = sformatf(