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Squashed 'src/' changes from 7835c6d5..8b97f7b5

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8b97f7b5 Merge commit 'a11ac56700283d1570e045d3fc791f56fef913dd'
a11ac567 Squashed 'phreeqcpp/' changes from 83843db..50e4d89

git-subtree-dir: src
git-subtree-split: 8b97f7b51ed6af2d64b5df31c0d15c16290e8337
This commit is contained in:
github-actions[bot] 2025-09-10 22:46:07 +00:00
parent a78f34dc79
commit 7939dd3209
6 changed files with 126 additions and 75 deletions
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4
phreeqcpp/NameDouble.cxx
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@ -226,7 +226,7 @@ cxxNameDouble::add_intensive(const cxxNameDouble & addee, LDBLE f1,
// Sums two name doubles, this*f1 + f2*nd2 // Sums two name doubles, this*f1 + f2*nd2
// //
{ {
assert(f1 >= 0 && f2 >= 0); //assert(f1 >= 0 && f2 >= 0);
for (cxxNameDouble::const_iterator it = addee.begin(); it != addee.end(); for (cxxNameDouble::const_iterator it = addee.begin(); it != addee.end();
it++) it++)
{ {
@ -248,7 +248,7 @@ cxxNameDouble::add_log_activities(const cxxNameDouble & addee, LDBLE f1,
// Sums two name doubles, this*f1 + f2*nd2, assuming log values // Sums two name doubles, this*f1 + f2*nd2, assuming log values
// //
{ {
assert(f1 >= 0 && f2 >= 0); //assert(f1 >= 0 && f2 >= 0);
for (cxxNameDouble::const_iterator it = addee.begin(); it != addee.end(); for (cxxNameDouble::const_iterator it = addee.begin(); it != addee.end();
it++) it++)
{ {

43
phreeqcpp/Solution.cxx
View File

@ -129,24 +129,33 @@ cxxSolution::cxxSolution(std::map < int, cxxSolution > &solutions,
else else
this->potV = cxxsoln_ptr1->potV; this->potV = cxxsoln_ptr1->potV;
} }
//
// Sort to enable positive mixes first
const std::map < int, LDBLE >& mixcomps = mix.Get_mixComps();
std::set<std::pair<LDBLE, int> >s;
for (std::map < int, LDBLE >::const_iterator it = mixcomps.begin();
it != mixcomps.end(); it++)
{
std::pair<LDBLE, int> p(it->second, it->first);
s.insert(p);
}
// //
// Mix solutions // Mix solutions
// //
const std::map < int, LDBLE >&mixcomps = mix.Get_mixComps(); std::set < std::pair< LDBLE, int > >::const_reverse_iterator rit = s.rbegin();
std::map < int, LDBLE >::const_iterator it; for (rit = s.rbegin(); rit != s.rend(); rit++)
for (it = mixcomps.begin(); it != mixcomps.end(); it++)
{ {
sol = solutions.find(it->first); sol = solutions.find(rit->second);
if (sol == solutions.end()) if (sol == solutions.end())
{ {
std::ostringstream msg; std::ostringstream msg;
msg << "Solution " << it->first << " not found in mix_cxxSolutions."; msg << "Solution " << rit->second << " not found in mix_cxxSolutions.";
error_msg(msg.str(), CONTINUE); error_msg(msg.str(), CONTINUE);
} }
else else
{ {
cxxsoln_ptr1 = &(sol->second); cxxsoln_ptr1 = &(sol->second);
this->add(*cxxsoln_ptr1, it->second); this->add(*cxxsoln_ptr1, rit->first);
} }
} }
@ -1418,8 +1427,25 @@ cxxSolution::add(const cxxSolution & addee, LDBLE extensive)
return; return;
LDBLE ext1 = this->mass_water; LDBLE ext1 = this->mass_water;
LDBLE ext2 = addee.mass_water * extensive; LDBLE ext2 = addee.mass_water * extensive;
LDBLE f1 = ext1 / (ext1 + ext2); this->mass_water += addee.mass_water * extensive;
LDBLE f2 = ext2 / (ext1 + ext2); if (this->mass_water <= 0.0)
{
std::ostringstream msg;
msg << "Negative mass of water when mixing solutions.";
error_msg(msg.str(), STOP);
}
LDBLE fconc = 0.0, f1 = 0.0, f2 = 0.0;
if (extensive > 0.0)
{
f1 = ext1 / (ext1 + ext2);
f2 = ext2 / (ext1 + ext2);
}
else
{
f1 = 1.0;
f2 = 0.0;
}
this->tc = f1 * this->tc + f2 * addee.tc; this->tc = f1 * this->tc + f2 * addee.tc;
this->ph = f1 * this->ph + f2 * addee.ph; this->ph = f1 * this->ph + f2 * addee.ph;
this->pe = f1 * this->pe + f2 * addee.pe; this->pe = f1 * this->pe + f2 * addee.pe;
@ -1433,7 +1459,6 @@ cxxSolution::add(const cxxSolution & addee, LDBLE extensive)
this->viscos_0 = f1 * this->viscos_0 + f2 * addee.viscos_0; this->viscos_0 = f1 * this->viscos_0 + f2 * addee.viscos_0;
this->patm = f1 * this->patm + f2 * addee.patm; this->patm = f1 * this->patm + f2 * addee.patm;
// this->potV = f1 * this->potV + f2 * addee.potV; // appt // this->potV = f1 * this->potV + f2 * addee.potV; // appt
this->mass_water += addee.mass_water * extensive;
this->soln_vol += addee.soln_vol * extensive; this->soln_vol += addee.soln_vol * extensive;
this->total_alkalinity += addee.total_alkalinity * extensive; this->total_alkalinity += addee.total_alkalinity * extensive;
this->totals.add_extensive(addee.totals, extensive); this->totals.add_extensive(addee.totals, extensive);

3
phreeqcpp/global_structures.h
View File

@ -1586,7 +1586,7 @@ public:
typedef enum typedef enum
{ TYPE_B0, TYPE_B1, TYPE_B2, TYPE_C0, TYPE_THETA, TYPE_LAMBDA, TYPE_ZETA, { TYPE_B0, TYPE_B1, TYPE_B2, TYPE_C0, TYPE_THETA, TYPE_LAMBDA, TYPE_ZETA,
TYPE_PSI, TYPE_ETHETA, TYPE_ALPHAS, TYPE_MU, TYPE_ETA, TYPE_Other, TYPE_PSI, TYPE_ETHETA, TYPE_ALPHAS, TYPE_MU, TYPE_ETA, TYPE_Other,
TYPE_SIT_EPSILON, TYPE_SIT_EPSILON_MU, TYPE_APHI TYPE_SIT_EPSILON, TYPE_SIT_EPSILON_MU, TYPE_APHI, TYPE_SIT_EPSILON2
} pitz_param_type; } pitz_param_type;
class pitz_param class pitz_param
{ {
@ -1625,6 +1625,7 @@ public:
LDBLE eps; LDBLE eps;
LDBLE eps1; LDBLE eps1;
LDBLE aphi; LDBLE aphi;
LDBLE eps2;
} U; } U;
LDBLE a[6]; LDBLE a[6];
LDBLE alpha; LDBLE alpha;

2
phreeqcpp/pitzer.cpp
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@ -2690,7 +2690,7 @@ pitzer_make_lists(void)
/* /*
TYPE_B0, TYPE_B1, TYPE_B2, TYPE_C0, TYPE_THETA, TYPE_LAMBDA, TYPE_ZETA, TYPE_B0, TYPE_B1, TYPE_B2, TYPE_C0, TYPE_THETA, TYPE_LAMBDA, TYPE_ZETA,
TYPE_PSI, TYPE_ETHETA, TYPE_ALPHAS, TYPE_MU, TYPE_ETA, TYPE_Other, TYPE_PSI, TYPE_ETHETA, TYPE_ALPHAS, TYPE_MU, TYPE_ETA, TYPE_Other,
TYPE_SIT_EPSILON, TYPE_SIT_EPSILON_MU TYPE_SIT_EPSILON, TYPE_SIT_EPSILON_MU, TYPE_APHI, TYPE_SIT_EPSILON2
*/ */
int i0 = pitz_params[i]->ispec[0]; int i0 = pitz_params[i]->ispec[0];
int i1 = pitz_params[i]->ispec[1]; int i1 = pitz_params[i]->ispec[1];

29
phreeqcpp/sit.cpp
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@ -188,9 +188,10 @@ read_sit(void)
const char* next_char; const char* next_char;
const char *opt_list[] = { const char *opt_list[] = {
"epsilon", /* 0 */ "epsilon", /* 0 */
"epsilon1" /* 1 */ "epsilon1", /* 1 */
"epsilon2" /* 2 */
}; };
int count_opt_list = 2; int count_opt_list = 3;
/* /*
* Read lines * Read lines
*/ */
@ -237,6 +238,11 @@ read_sit(void)
n = 2; n = 2;
opt_save = OPTION_DEFAULT; opt_save = OPTION_DEFAULT;
break; break;
case 2: /* epsilon2 */
pzp_type = TYPE_SIT_EPSILON2;
n = 2;
opt_save = OPTION_DEFAULT;
break;
} }
if (return_value == EOF || return_value == KEYWORD) if (return_value == EOF || return_value == KEYWORD)
break; break;
@ -275,6 +281,9 @@ calc_sit_param(class pitz_param *pz_ptr, LDBLE TK, LDBLE TR)
case TYPE_SIT_EPSILON_MU: case TYPE_SIT_EPSILON_MU:
pz_ptr->U.eps1 = param; pz_ptr->U.eps1 = param;
break; break;
case TYPE_SIT_EPSILON2:
pz_ptr->U.eps2 = param;
break;
case TYPE_Other: case TYPE_Other:
default: default:
error_msg("Should not be TYPE_Other in function calc_sit_param", error_msg("Should not be TYPE_Other in function calc_sit_param",
@ -399,6 +408,7 @@ sit(void)
* Sums for sit_LGAMMA, and OSMOT * Sums for sit_LGAMMA, and OSMOT
* epsilons are tabulated for log10 gamma (not ln gamma) * epsilons are tabulated for log10 gamma (not ln gamma)
*/ */
LDBLE logmu = log10(I);
for (size_t j = 0; j < param_list.size(); j++) for (size_t j = 0; j < param_list.size(); j++)
{ {
int i = param_list[j]; int i = param_list[j];
@ -425,7 +435,7 @@ sit(void)
case TYPE_SIT_EPSILON_MU: case TYPE_SIT_EPSILON_MU:
sit_LGAMMA[i0] += sit_M[i1] * I * param; sit_LGAMMA[i0] += sit_M[i1] * I * param;
sit_LGAMMA[i1] += sit_M[i0] * I * param; sit_LGAMMA[i1] += sit_M[i0] * I * param;
OSMOT += sit_M[i0] * sit_M[i1] * param; //OSMOT += sit_M[i0] * sit_M[i1] * param;
if (z0 == 0.0 && z1 == 0.0) if (z0 == 0.0 && z1 == 0.0)
{ {
OSMOT += sit_M[i0] * sit_M[i1] * param * I / 2.0; OSMOT += sit_M[i0] * sit_M[i1] * param * I / 2.0;
@ -435,6 +445,19 @@ sit(void)
OSMOT += sit_M[i0] * sit_M[i1] * param * I; OSMOT += sit_M[i0] * sit_M[i1] * param * I;
} }
break; break;
case TYPE_SIT_EPSILON2:
sit_LGAMMA[i0] += sit_M[i1] * logmu * param;
sit_LGAMMA[i1] += sit_M[i0] * logmu * param;
//OSMOT += sit_M[i0] * sit_M[i1] * param;
if (z0 == 0.0 && z1 == 0.0)
{
OSMOT += sit_M[i0] * sit_M[i1] * param * logmu / 2.0;
}
else
{
OSMOT += sit_M[i0] * sit_M[i1] * param * logmu;
}
break;
default: default:
case TYPE_Other: case TYPE_Other:
error_msg("TYPE_Other in pitz_param list.", STOP); error_msg("TYPE_Other in pitz_param list.", STOP);

120
phreeqcpp/step.cpp
View File

@ -621,70 +621,72 @@ add_mix(cxxMix *mix_ptr)
* calls add_solution to accumulate all data in master->totals * calls add_solution to accumulate all data in master->totals
* and other variables. * and other variables.
*/ */
LDBLE sum_fractions, intensive, extensive; //LDBLE sum_fractions, intensive, extensive;
LDBLE sum_fractions_water=0, sum_positive_water=0, intensive_water=0, extensive_water=0; //LDBLE sum_fractions_water=0, sum_positive_water=0, intensive_water=0, extensive_water=0;
cxxSolution *solution_ptr; //cxxSolution *solution_ptr;
int count_positive; //int count_positive;
LDBLE sum_positive; //LDBLE sum_positive;
if (mix_ptr == NULL) if (mix_ptr == NULL)
return (OK); return (OK);
if (mix_ptr->Get_mixComps().size() == 0) if (mix_ptr->Get_mixComps().size() == 0)
return (OK); return (OK);
sum_fractions = 0.0; //sum_fractions = 0.0;
sum_positive = 0.0; //sum_positive = 0.0;
count_positive = 0; //count_positive = 0;
std::map<int, LDBLE>::const_iterator it; //std::map<int, LDBLE>::const_iterator it;
for (it = mix_ptr->Get_mixComps().begin(); it != mix_ptr->Get_mixComps().end(); it++) //for (it = mix_ptr->Get_mixComps().begin(); it != mix_ptr->Get_mixComps().end(); it++)
{ //{
solution_ptr = Utilities::Rxn_find(Rxn_solution_map, it->first); // solution_ptr = Utilities::Rxn_find(Rxn_solution_map, it->first);
if (solution_ptr == NULL) // if (solution_ptr == NULL)
{ // {
error_string = sformatf("Mix solution not found, %d.", // error_string = sformatf("Mix solution not found, %d.",
it->first); // it->first);
error_msg(error_string, CONTINUE); // error_msg(error_string, CONTINUE);
input_error++; // input_error++;
continue; // continue;
} // }
sum_fractions += it->second; // sum_fractions += it->second;
sum_fractions_water += it->second * solution_ptr->Get_mass_water(); // sum_fractions_water += it->second * solution_ptr->Get_mass_water();
if (it->second > 0) // if (it->second > 0)
{ // {
sum_positive += it->second; // sum_positive += it->second;
sum_positive_water += it->second * solution_ptr->Get_mass_water(); // sum_positive_water += it->second * solution_ptr->Get_mass_water();
count_positive++; // count_positive++;
} // }
} //}
for (it = mix_ptr->Get_mixComps().begin(); it != mix_ptr->Get_mixComps().end(); it++) //for (it = mix_ptr->Get_mixComps().begin(); it != mix_ptr->Get_mixComps().end(); it++)
{ //{
solution_ptr = Utilities::Rxn_find(Rxn_solution_map, it->first); // solution_ptr = Utilities::Rxn_find(Rxn_solution_map, it->first);
if (solution_ptr == NULL) // if (solution_ptr == NULL)
{ // {
error_string = sformatf( "Mix solution not found, %d.", // error_string = sformatf( "Mix solution not found, %d.",
it->first); // it->first);
error_msg(error_string, CONTINUE); // error_msg(error_string, CONTINUE);
input_error++; // input_error++;
continue; // continue;
} // }
extensive = it->second; // extensive = it->second;
extensive_water = it->second * solution_ptr->Get_mass_water(); // extensive_water = it->second * solution_ptr->Get_mass_water();
intensive = extensive / sum_fractions; // intensive = extensive / sum_fractions;
intensive_water = extensive_water / sum_fractions_water; // intensive_water = extensive_water / sum_fractions_water;
//
if (count_positive < (int) mix_ptr->Get_mixComps().size()) // if (count_positive < (int) mix_ptr->Get_mixComps().size())
{ // {
if (it->second > 0) // if (it->second > 0)
{ // {
intensive = extensive / sum_positive; // intensive = extensive / sum_positive;
intensive_water = extensive_water / sum_positive_water; // intensive_water = extensive_water / sum_positive_water;
} // }
else // else
{ // {
intensive = 0; // intensive = 0;
} // }
} // }
add_solution(solution_ptr, extensive, intensive_water); // add_solution(solution_ptr, extensive, intensive_water);
} //}
cxxSolution s(Rxn_solution_map, *mix_ptr, 1);
add_solution(&s, 1.0, 1.0);
return (OK); return (OK);
} }
#ifdef SKIP_ERROR #ifdef SKIP_ERROR