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https://git.gfz-potsdam.de/naaice/iphreeqc.git
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Working on edl for PHREEQCRM
Adding edl_species for PHREEQC. git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9915 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst
parent
f15d9155fc
commit
49ba8bca71
108
PBasic.cpp
108
PBasic.cpp
@ -1445,6 +1445,10 @@ listtokens(FILE * f, tokenrec * l_buf)
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output_msg("SURF");
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break;
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case tokedl_species:
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output_msg("EDL_SPECIES");
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break;
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case tokstep_no:
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output_msg("STEP_NO");
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break;
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@ -2677,6 +2681,107 @@ factor(struct LOC_exec * LINK)
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}
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break;
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case tokedl_species:
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{
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double area, thickness;
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require(toklp, LINK);
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const char *surf_name = stringfactor(STR1, LINK);
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require(tokcomma, LINK);
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// variable for number of species
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LINK->t = LINK->t->next;
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count_varrec = LINK->t->UU.vp;
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if (LINK->t->kind != tokvar || !count_varrec || count_varrec->stringvar != 0)
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{
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snerr(": can`t find variable");
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exit(4);
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}
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require(tokcomma, LINK);
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// variable for species names
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LINK->t = LINK->t->next;
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require(tokcomma, LINK);
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names_varrec = LINK->t->UU.vp;
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if (LINK->t->kind != tokvar || !names_varrec || names_varrec->stringvar != 1)
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{
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snerr(": can`t find name of species");
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exit(4);
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}
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// variable for species concentrations
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LINK->t = LINK->t->next;
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require(tokcomma, LINK);
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moles_varrec = LINK->t->UU.vp;
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if (LINK->t->kind != tokvar || moles_varrec->stringvar != 0)
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snerr(": can`t find concentrations of species");
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LINK->t = LINK->t->next;
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// variable for area
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LINK->t = LINK->t->next;
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require(tokcomma, LINK);
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varrec *area_varrec = LINK->t->UU.vp;
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if (LINK->t->kind != tokvar || area_varrec->stringvar != 0)
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snerr(": can`t find area varaiable");
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LINK->t = LINK->t->next;
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// varaiable for thickness
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LINK->t = LINK->t->next;
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require(tokcomma, LINK);
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varrec *thickness_varrec = LINK->t->UU.vp;
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if (LINK->t->kind != tokvar || thickness_varrec->stringvar != 0)
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snerr(": can`t find thickness variable");
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LINK->t = LINK->t->next;
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require(tokrp, LINK);
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free_dim_stringvar(names_varrec);
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PhreeqcPtr->free_check_null(moles_varrec->UU.U0.arr);
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moles_varrec->UU.U0.arr = NULL;
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// Call subroutine
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if (parse_all)
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{
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PhreeqcPtr->sys_tot = 0;
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PhreeqcPtr->count_sys = 1000;
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int count_sys = PhreeqcPtr->count_sys;
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names_arg = (char **) PhreeqcPtr->PHRQ_calloc((size_t) (count_sys + 1), sizeof(char *));
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if (names_arg == NULL)
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{
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PhreeqcPtr->malloc_error();
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exit(4);
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}
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moles_arg = (LDBLE *) PhreeqcPtr->PHRQ_calloc((size_t) (count_sys + 1), sizeof(LDBLE));
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if (moles_arg == NULL)
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{
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PhreeqcPtr->malloc_error();
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exit(4);
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}
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names_arg[0] = NULL;
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moles_arg[0] = 0;
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count_species = (LDBLE) count_sys;
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n.UU.val = 0;
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}
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else
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{
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//n.UU.val = PhreeqcPtr->system_total(elt_name, &count_species, &(names_arg),
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// &(types_arg), &(moles_arg));
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n.UU.val = PhreeqcPtr->edl_species(surf_name, &count_species, &(names_arg), &(moles_arg), &area, &thickness);
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}
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/*
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* fill in varrec structures
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*/
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*count_varrec->UU.U0.val = count_species;
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names_varrec->UU.U1.sarr = names_arg;
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moles_varrec->UU.U0.arr = moles_arg;
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*area_varrec->UU.U0.val = area;
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*thickness_varrec->UU.U0.val = thickness;
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for (i = 0; i < maxdims; i++)
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{
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names_varrec->dims[i] = 0;
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moles_varrec->dims[i] = 0;
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}
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names_varrec->dims[0] = (long) (*count_varrec->UU.U0.val) + 1;
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moles_varrec->dims[0] = (long) (*count_varrec->UU.U0.val) + 1;
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names_varrec->numdims = 1;
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moles_varrec->numdims = 1;
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}
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break;
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case toklist_s_s:
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{
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/* list_s_s("calcite", count, name$, moles) */
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@ -6970,7 +7075,8 @@ const std::map<const std::string, PBasic::BASIC_TOKEN>::value_type temp_tokens[]
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std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("equiv_frac", PBasic::tokeq_frac),
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std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("callback", PBasic::tokcallback),
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std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("diff_c", PBasic::tokdiff_c),
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std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("sa_declercq", PBasic::toksa_declercq)
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std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("sa_declercq", PBasic::toksa_declercq),
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std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("edl_species", PBasic::tokedl_species)
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};
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std::map<const std::string, PBasic::BASIC_TOKEN> PBasic::command_tokens(temp_tokens, temp_tokens + sizeof temp_tokens / sizeof temp_tokens[0]);
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3
PBasic.h
3
PBasic.h
@ -323,7 +323,8 @@ public:
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tokequiv_frac,
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tokcallback,
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tokdiff_c,
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toksa_declercq
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toksa_declercq,
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tokedl_species
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};
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#if !defined(PHREEQCI_GUI)
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@ -111,6 +111,8 @@ public:
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LDBLE calc_logk_s(const char *name);
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LDBLE calc_surface_charge(const char *surface_name);
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LDBLE diff_layer_total(const char *total_name, const char *surface_name);
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LDBLE edl_species(const char *surf_name, LDBLE * count, char ***names, LDBLE ** moles, LDBLE * area, LDBLE * thickness);
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int get_edl_species(cxxSurfaceCharge & charge_ref);
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LDBLE equi_phase(const char *phase_name);
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LDBLE equi_phase_delta(const char *phase_name);
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LDBLE equivalent_fraction(const char *name, LDBLE *eq, std::string &elt_name);
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126
basicsubs.cpp
126
basicsubs.cpp
@ -2581,7 +2581,133 @@ total_mole(const char *total_name)
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}
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return (t);
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}
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/* ---------------------------------------------------------------------- */
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int Phreeqc::
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get_edl_species(cxxSurfaceCharge & charge_ref)
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/* ---------------------------------------------------------------------- */
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{
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double mass_water_surface = charge_ref.Get_mass_water();
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space((void **) ((void *) &sys), count_s_x, &max_sys, sizeof(struct system_species));
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count_sys = 0;
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for (int j = 0; j < count_s_x; j++)
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{
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if (s_x[j]->type == H2O)
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{
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sys[count_sys].name = string_duplicate(s_x[j]->name);
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sys[count_sys].moles = mass_water_surface / gfw_water;
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sys_tot += sys[count_sys].moles;
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}
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else if (s_x[j]->type < H2O)
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{
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double molality = under(s_x[j]->lm);
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double moles_excess = mass_water_aq_x * molality * charge_ref.Get_g_map()[s_x[j]->z].Get_g();
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double moles_surface = mass_water_surface * molality + moles_excess;
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sys[count_sys].name = string_duplicate(s_x[j]->name);
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sys[count_sys].moles = moles_surface;
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sys_tot += sys[count_sys].moles;
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count_sys++;
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#ifdef SKIP
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double g = charge_ref.Get_g_map()[s_x[j]->z].Get_g();
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double moles_excess = mass_water_aq_x * molality * (g * s_x[j]->erm_ddl +
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mass_water_surface /
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mass_water_aq_x * (s_x[j]->erm_ddl - 1));
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double c = (mass_water_surface * molality + moles_excess) / mass_water_surface;
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charge_ref.Get_dl_species_map()[s_x[j]->number] = c;
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#endif
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}
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else
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{
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continue;
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}
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}
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#ifdef SKIP
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/*
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* Provides total moles in system and lists of species/phases in sort order
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*/
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int i;
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/*
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* find total moles in aq, surface, and exchange
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*/
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for (i = 0; i < count_s_x; i++)
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{
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//if (s_x[i]->type != AQ)
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if (s_x[i]->type > HPLUS)
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continue;
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sys[count_sys].name = string_duplicate(s_x[i]->name);
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sys[count_sys].moles = s_x[i]->moles;
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sys_tot += sys[count_sys].moles;
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sys[count_sys].type = string_duplicate("aq");
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count_sys++;
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space((void **) ((void *) &sys), count_sys, &max_sys,
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sizeof(struct system_species));
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}
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#endif
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return (OK);
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}
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/* ---------------------------------------------------------------------- */
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LDBLE Phreeqc::
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edl_species(const char *surf_name, LDBLE * count, char ***names, LDBLE ** moles, LDBLE * area, LDBLE * thickness)
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/* ---------------------------------------------------------------------- */
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{
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/*
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* Provides total moles in system and lists of species/phases in sort order
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*/
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int i;
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sys_tot = 0;
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count_sys = 0;
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max_sys = 100;
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space((void **) ((void *) &sys), INIT, &max_sys,
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sizeof(struct system_species));
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if (!(dl_type_x == cxxSurface::NO_DL))
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{
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cxxSurface *surface_ptr = use.Get_surface_ptr();
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for (size_t i = 0; i < surface_ptr->Get_surface_charges().size(); i++)
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{
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cxxSurfaceCharge & charge_ref = surface_ptr->Get_surface_charges()[i];
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if (strcmp(charge_ref.Get_name().c_str(), surf_name) == 0)
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{
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get_edl_species(charge_ref);
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*area = charge_ref.Get_specific_area() * charge_ref.Get_grams();
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*thickness = surface_ptr->Get_thickness();
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break;
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}
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}
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}
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/*
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* Sort system species
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*/
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if (count_sys > 1)
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{
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qsort(sys, (size_t) count_sys,
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(size_t) sizeof(struct system_species), system_species_compare);
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}
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/*
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* malloc space
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*/
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*names = (char **) PHRQ_malloc((size_t) (count_sys + 1) * sizeof(char *));
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if (names == NULL)
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malloc_error();
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*moles = (LDBLE *) PHRQ_malloc((size_t) (count_sys + 1) * sizeof(LDBLE));
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if (moles == NULL)
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malloc_error();
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(*names)[0] = NULL;
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(*moles)[0] = 0;
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for (i = 0; i < count_sys; i++)
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{
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(*names)[i + 1] = sys[i].name;
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(*moles)[i + 1] = sys[i].moles;
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}
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*count = (LDBLE) count_sys;
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PHRQ_free(sys);
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return (sys_tot);
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}
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/* ---------------------------------------------------------------------- */
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LDBLE Phreeqc::
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system_total(const char *total_name, LDBLE * count, char ***names,
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char ***types, LDBLE ** moles)
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@ -1749,16 +1749,23 @@ xsurface_save(int n_user)
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double mass_water_surface = charge_ref.Get_mass_water();
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for (int j = 0; j < count_s_x; j++)
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{
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if (s_x[j]->type > HPLUS)
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if (s_x[j]->type > H2O)
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continue;
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double molality = under(s_x[j]->lm);
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double moles_excess = mass_water_aq_x * molality * charge_ref.Get_g_map()[s_x[j]->z].Get_g();
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double moles_surface = mass_water_surface * molality + moles_excess;
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charge_ref.Get_dl_species_map()[s_x[j]->number] = moles_surface/mass_water_surface;
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#ifdef SKIP
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double g = charge_ref.Get_g_map()[s_x[j]->z].Get_g();
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double moles_excess = mass_water_aq_x * molality * (g * s_x[j]->erm_ddl +
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mass_water_surface /
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mass_water_aq_x * (s_x[j]->erm_ddl - 1));
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double c = (mass_water_surface * molality + moles_excess) / mass_water_surface;
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charge_ref.Get_dl_species_map()[s_x[j]->number] = c;
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#endif
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}
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//charge_ref.Get_dl_species_map()[s_h2o->number] = 0.0;
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charge_ref.Get_dl_species_map()[s_h2o->number] = 1.0/gfw_water;
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}
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}
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