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Merge commit 'fd78a499d084fc606f2df44065602e4017a895e0'

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This commit is contained in:
Darth Vader 2021-08-27 16:06:26 +00:00
commit b135aab84f
7 changed files with 134 additions and 9 deletions
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31
phreeqcpp/PBasic.cpp
View File

@ -1418,6 +1418,12 @@ listtokens(FILE * f, tokenrec * l_buf)
case tokm0:
output_msg("M0");
break;
case tokmcd_jtot:
output_msg("MCD_JTOT");
break;
case tokmcd_jconc:
output_msg("MCD_JCONC");
break;
case tokmisc1:
output_msg("MISC1");
break;
@ -2598,6 +2604,29 @@ factor(struct LOC_exec * LINK)
}
break;
case tokmcd_jtot:
{
double f = 0.0;
const char* str = stringfactor(STR1, LINK);
if (PhreeqcPtr->state == TRANSPORT && PhreeqcPtr->multi_Dflag)
{
f = PhreeqcPtr->flux_mcd(str, 1);
}
n.UU.val = (parse_all) ? 1 : f;
}
break;
case tokmcd_jconc:
{
double f = 0.0;
const char* str = stringfactor(STR1, LINK);
if (PhreeqcPtr->state == TRANSPORT && PhreeqcPtr->multi_Dflag)
{
f = PhreeqcPtr->flux_mcd(str, 2);
}
n.UU.val = (parse_all) ? 1 : f;
}
break;
case tokgamma:
{
const char* str = stringfactor(STR1, LINK);
@ -7436,6 +7465,8 @@ const std::map<const std::string, PBasic::BASIC_TOKEN>::value_type temp_tokens[]
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("ltrim", PBasic::tokltrim),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("m0", PBasic::tokm0),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("m", PBasic::tokm),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("mcd_jtot", PBasic::tokmcd_jtot),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("mcd_jconc", PBasic::tokmcd_jconc),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("misc1", PBasic::tokmisc1),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("misc2", PBasic::tokmisc2),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("mol", PBasic::tokmol),

2
phreeqcpp/PBasic.h
View File

@ -278,6 +278,8 @@ public:
tokltrim,
tokm,
tokm0,
tokmcd_jtot,
tokmcd_jconc,
tokmisc1,
tokmisc2,
tokmol,

2
phreeqcpp/PHRQ_io_output.cpp
View File

@ -201,7 +201,9 @@ void Phreeqc::
screen_msg(const char *err_str)
/* ---------------------------------------------------------------------- */
{
#ifndef TESTING
if (phrq_io) phrq_io->screen_msg(err_str);
#endif
}
// ---------------------------------------------------------------------- */
// dump file methods

1
phreeqcpp/Phreeqc.h
View File

@ -111,6 +111,7 @@ public:
LDBLE phase_vm(const char* phase_name);
LDBLE diff_c(const char* species_name);
LDBLE setdiff_c(const char* species_name, double d);
LDBLE flux_mcd(const char* species_name, int option);
LDBLE sa_declercq(double type, double sa, double d, double m, double m0, double gfw);
LDBLE calc_SC(void);
/* VP: Density Start */

3
phreeqcpp/class_main.cpp
View File

@ -283,6 +283,9 @@ int Phreeqc::
write_banner(void)
/* ---------------------------------------------------------------------- */
{
#ifdef TESTING
return OK;
#endif
char buffer[80];
int len, indent;
screen_msg(

12
phreeqcpp/global_structures.h
View File

@ -1535,6 +1535,18 @@ public:
const char* name;
LDBLE tot1, tot2, tot_stag, charge;
};
class J_ij_save
{
public:
~J_ij_save() {};
J_ij_save()
{
// species change in cells i and j
flux_t = 0;
flux_c = 0;
}
double flux_t, flux_c;
};
class M_S
{
public:

92
phreeqcpp/transport.cpp
View File

@ -44,6 +44,7 @@ struct CT /* summed parts of V_M and mcd transfer in a timestep for all cells, f
class M_S *m_s;
int v_m_size, J_ij_size, m_s_size;
} *ct = NULL;
std::map<int, std::map<std::string, J_ij_save> > cell_J_ij;
struct MOLES_ADDED /* total moles added to balance negative conc's */
{
char *name;
@ -501,7 +502,7 @@ transport(void)
else
sprintf(token, "\nCalculating transport: %d (mobile) cells, %d shifts, %d mixruns...\n\n",
count_cells, count_shifts - transport_start + 1, nmix);
screen_msg(token);
warning_msg(token);
max_iter = 0;
for (transport_step = transport_start; transport_step <= count_shifts;
transport_step++)
@ -960,8 +961,7 @@ transport(void)
{
sprintf(token,
"\nFor balancing negative concentrations in MCD, added in total to the system:");
if (phrq_io)
phrq_io->warning_msg(token);
warning_msg(token);
for (i = 0; i < count_moles_added; i++)
{
if (!moles_added[i].moles)
@ -969,8 +969,7 @@ transport(void)
sprintf(token,
"\t %.4e moles %s.",
(double)moles_added[i].moles, moles_added[i].name);
if (phrq_io)
phrq_io->warning_msg(token);
warning_msg(token);
}
}
}
@ -1048,7 +1047,7 @@ transport_cleanup(void)
mixf[i] = (LDBLE *)free_check_null(mixf[i]);
if (l_stag)
mixf_stag[i] = (LDBLE *)free_check_null(mixf_stag[i]);
if (!dV_dcell)
if (!dV_dcell && !fix_current)
{
cell_data[i].potV = 0.0;
use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, i));
@ -1078,7 +1077,7 @@ print_punch(int i, boolean active)
if (!active)
run_reactions(i, 0, NOMIX, 0);
cell_no = i;
if (dV_dcell)
if (dV_dcell || fix_current)
{
use.Set_n_solution_user(i);
use.Get_solution_ptr()->Set_potV(cell_data[i].potV);
@ -2238,6 +2237,17 @@ diffuse_implicit(LDBLE DDt, int stagnant)
int c = count_cells, c1 = c + 1, c2 = c + 2, c_1 = c - 1, cc = c + stagnant * c, cc1 = cc + 1;
comp = sol_D[1].count_spec - sol_D[1].count_exch_spec;
cell_J_ij.clear();
for (i = 0; i <= count_cells; i++)
{
std::map<std::string, class J_ij_save> J_map;
for (cp = 0; cp < comp; cp++)
{
class J_ij_save J_save;
J_map[sol_D[1].spec[cp].name] = J_save;
}
cell_J_ij[i] = J_map;
}
if (heat_nmix)
comp += 1;
@ -2733,7 +2743,16 @@ diffuse_implicit(LDBLE DDt, int stagnant)
ct[i].J_ij[cp].charge = ct[i].v_m[cp].z;
grad = (Ct2[i1] - Ct2[i])/* * ct[i].v_m[cp].D*/; // .D has the d{lg(gamma)} / d{lg(molal)} correction
if (!i0)
{
ct[i].J_ij[cp].tot1 = -mixf[i][cp] * grad;
std::map<int, std::map<std::string, class J_ij_save> >::iterator
cell_iter = cell_J_ij.find(i);
std::map< std::string, class J_ij_save >::iterator
s_iter = cell_iter->second.find(sol_D[1].spec[cp].name);
s_iter->second.flux_c = ct[i].J_ij[cp].tot1;
s_iter->second.flux_t = ct[i].J_ij[cp].tot1;
}
else
ct[i].J_ij[cp].tot_stag = -mixf_stag[i][cp] * grad;
if (ct[i].v_m[cp].z)
@ -2796,7 +2815,7 @@ diffuse_implicit(LDBLE DDt, int stagnant)
sum_Rd += (current_cells[0].dif - current_cells[i].dif) * current_cells[i].R;
}
}
if (dV_dcell)
if (dV_dcell || fix_current)
{
if (fix_current)
{
@ -2848,6 +2867,12 @@ diffuse_implicit(LDBLE DDt, int stagnant)
{
dVc = (cell_data[i + 1].potV - cell_data[i].potV) * F_Re3 / l_tk_x2[i];
ct[i].J_ij[cp].tot1 -= mixf[i][cp] * dVc;
std::map<int, std::map<std::string, class J_ij_save> >::iterator
cell_iter = cell_J_ij.find(i);
std::map< std::string, class J_ij_save >::iterator
s_iter = cell_iter->second.find(sol_D[1].spec[cp].name);
s_iter->second.flux_t = ct[i].J_ij[cp].tot1;
}
if (stagnant && ct[i].Dz2c_stag)
{
@ -3281,7 +3306,7 @@ multi_D(LDBLE DDt, int mobile_cell, int stagnant)
dVtemp = dV_dcell;
dV_dcell = 0;
}
cell_J_ij.clear();
icell = jcell = -1;
first_c = last_c = -1;
il_calcs = -1;
@ -4485,21 +4510,35 @@ dV_dcell2:
if (ct[icell].v_m[i].z)
Sum_zM += ct[icell].v_m[i].b_ij * ct[icell].v_m[i].z * ct[icell].v_m[i].grad;
}
std::map<std::string, class J_ij_save> J_map;
for (i = 0; i < ct[icell].J_ij_count_spec; i++)
{
class J_ij_save J_save;
ct[icell].J_ij[i].tot1 = -ct[icell].v_m[i].grad;
J_save.flux_c = ct[icell].J_ij[i].tot1;
ct[icell].J_ij[i].charge = ct[icell].v_m[i].z;
if (!dV_dcell && ct[icell].v_m[i].z && ct[icell].Dz2c > 0)
{
ct[icell].J_ij[i].tot1 += Sum_zM * ct[icell].v_m[i].zc / ct[icell].Dz2c;
}
J_save.flux_t = ct[icell].J_ij[i].tot1;
if (stagnant)
{
ct[icell].J_ij[i].tot1 *= ct[icell].v_m[i].b_ij * 2 * mixf;
J_save.flux_c *= ct[icell].v_m[i].b_ij * 2 * mixf;
J_save.flux_t *= ct[icell].v_m[i].b_ij * 2 * mixf;
}
else
{
ct[icell].J_ij[i].tot1 *= ct[icell].v_m[i].b_ij * DDt;
J_save.flux_c *= ct[icell].v_m[i].b_ij * DDt;
J_save.flux_t *= ct[icell].v_m[i].b_ij * DDt;
}
J_map[ct[icell].J_ij[i].name] = J_save;
ct[icell].J_ij[i].tot2 = ct[icell].J_ij[i].tot1;
//ct[icell].J_ij_sum += ct[icell].v_m[i].z * ct[icell].J_ij[i].tot1;
}
cell_J_ij[icell] = J_map;
// assure that icell and jcell have dl water when checking negative conc's in MCD
ct[icell].dl_s = dl_aq1;
ct[jcell].dl_s = dl_aq2;
@ -6104,3 +6143,38 @@ calc_vm_Cl(void)
}
return V_Cl;
}
/* ---------------------------------------------------------------------- */
LDBLE Phreeqc::
flux_mcd(const char* species_name, int option)
/* ---------------------------------------------------------------------- */
{
class species* s_ptr;
double f = 0.0, dum = 0.0;
if (state == TRANSPORT && multi_Dflag)
{
s_ptr = s_search(species_name);
if (s_ptr != NULL && s_ptr->in != FALSE && s_ptr->type < EMINUS)
{
int n = cell_no;
std::map<int, std::map<std::string, class J_ij_save> >::iterator
j_map_iter = cell_J_ij.find(n);
if (j_map_iter != cell_J_ij.end())
{
std::map<std::string, class J_ij_save>::iterator
j_save_iter = j_map_iter->second.find(species_name);
if (j_save_iter != j_map_iter->second.end())
{
if (option == 1)
{
f = j_save_iter->second.flux_t;
}
else if (option == 2)
{
f = j_save_iter->second.flux_c;
}
}
}
}
}
return (f);
}