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Added f = EQ_FRAC("AlX3", eq, x$)

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Also added synonyms PHASE_FORMULA$ and SPECIES_FORMULA$.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7829 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst 2013-07-16 19:25:14 +00:00
parent 4b643b866b
commit a03d2ae87e
4 changed files with 101 additions and 4 deletions
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68
PBasic.cpp
View File

@ -1495,10 +1495,12 @@ listtokens(FILE * f, tokenrec * l_buf)
output_msg("ISO_UNIT");
break;
case tokphase_formula:
output_msg("PHASE_FORMULA");
case tokphase_formula_:
output_msg("PHASE_FORMULA$");
break;
case tokspecies_formula:
output_msg("SPECIES_FORMULA");
case tokspecies_formula_:
output_msg("SPECIES_FORMULA$");
break;
case toklist_s_s:
output_msg("LIST_S_S");
@ -1551,6 +1553,9 @@ listtokens(FILE * f, tokenrec * l_buf)
case tokstr_e_:
output_msg("STR_E$");
break;
case tokeq_frac:
output_msg("EQ_FRAC");
break;
}
l_buf = l_buf->next;
}
@ -2695,6 +2700,7 @@ factor(struct LOC_exec * LINK)
}
case tokphase_formula:
case tokphase_formula_:
{
require(toklp, LINK);
std::string phase_name(stringfactor(STR1, LINK));
@ -2800,6 +2806,7 @@ factor(struct LOC_exec * LINK)
break;
}
case tokspecies_formula:
case tokspecies_formula_:
{
require(toklp, LINK);
std::string species_name(stringfactor(STR1, LINK));
@ -3394,6 +3401,58 @@ factor(struct LOC_exec * LINK)
PhreeqcPtr->free_check_null(token);
}
break;
case tokeq_frac:
{
// left parenthesis
require(toklp, LINK);
// species name
std::string species_name(stringfactor(STR1, LINK));
require(tokcomma, LINK);
// equivalents
count_varrec = LINK->t->UU.vp;
if (LINK->t->kind != tokvar || count_varrec->stringvar != 0)
snerr(": Cannot find equivalents variable");
LINK->t = LINK->t->next;
require(tokcomma, LINK);
// exchange or surface element
varrec *elt_varrec = NULL;
elt_varrec = LINK->t->UU.vp;
if (LINK->t->kind != tokvar || elt_varrec->stringvar != 1)
snerr(": Cannot find element string variable");
free_dim_stringvar(elt_varrec);
// right parenthesis
LINK->t = LINK->t->next;
require(tokrp, LINK);
// Make work space
//int max_length = length < 256 ? 256 : length;
//char *token = (char *) PhreeqcPtr->PHRQ_calloc(size_t (max_length + 1), sizeof(char));
//if (token == NULL) PhreeqcPtr->malloc_error();
// set function value
LDBLE eq;
std::string elt_name;
// return equivalent fraction
n.UU.val = PhreeqcPtr->equivalent_fraction(species_name.c_str(), &eq, elt_name);
// set equivalents
*count_varrec->UU.U0.val = eq;
// set element name
size_t l = elt_name.size();
l = l < 256 ? 256 : l + 1;
char * token = (char *) PhreeqcPtr->PHRQ_malloc( l, sizeof(char));
strcpy(token, elt_name.c_str());
*elt_varrec->UU.U1.sval = token;
}
break;
case tokval:
l_s = strfactor(LINK);
tok1 = LINK->t;
@ -6638,6 +6697,7 @@ const std::map<const std::string, PBasic::BASIC_TOKEN>::value_type temp_tokens[]
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("iso", PBasic::tokiso),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("iso_unit", PBasic::tokiso_unit),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("phase_formula", PBasic::tokphase_formula),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("phase_formula$", PBasic::tokphase_formula_),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("list_s_s", PBasic::toklist_s_s),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("pr_p", PBasic::tokpr_p),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("pr_phi", PBasic::tokpr_phi),
@ -6658,7 +6718,9 @@ const std::map<const std::string, PBasic::BASIC_TOKEN>::value_type temp_tokens[]
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("kin_time", PBasic::tokkin_time),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("str_f$", PBasic::tokstr_f_),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("str_e$", PBasic::tokstr_e_),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("species_formula", PBasic::tokspecies_formula)
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("species_formula", PBasic::tokspecies_formula),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("species_formula$", PBasic::tokspecies_formula_),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("eq_frac", PBasic::tokeq_frac)
};
std::map<const std::string, PBasic::BASIC_TOKEN> PBasic::command_tokens(temp_tokens, temp_tokens + sizeof temp_tokens / sizeof temp_tokens[0]);

5
PBasic.h
View File

@ -295,7 +295,9 @@ public:
tokceil,
tokfloor,
tokphase_formula,
tokphase_formula_,
tokspecies_formula,
tokspecies_formula_,
toklist_s_s,
tokpr_p,
tokpr_phi,
@ -316,7 +318,8 @@ public:
tokkin_delta,
tokkin_time,
tokstr_f_,
tokstr_e_
tokstr_e_,
tokeq_frac
};
#if !defined(PHREEQCI_GUI)

1
Phreeqc.h
View File

@ -98,6 +98,7 @@ public:
LDBLE diff_layer_total(const char *total_name, const char *surface_name);
LDBLE equi_phase(const char *phase_name);
LDBLE equi_phase_delta(const char *phase_name);
LDBLE equivalent_fraction(const char *name, LDBLE *eq, std::string &elt_name);
LDBLE find_gas_comp(const char *gas_comp_name);
LDBLE find_gas_p(void);
LDBLE find_gas_vm(void);

31
basicsubs.cpp
View File

@ -841,6 +841,37 @@ equi_phase_delta(const char *phase_name)
}
return (0);
}
/* ---------------------------------------------------------------------- */
LDBLE Phreeqc::
equivalent_fraction(const char *name, LDBLE *eq, std::string &elt_name)
/* ---------------------------------------------------------------------- */
{
struct species *s_ptr = s_search(name);
*eq = 0;
elt_name.clear();
LDBLE f = 0;
if (s_ptr != NULL && (s_ptr->type == EX || s_ptr->type == SURF))
{
*eq = s_ptr->equiv;
struct elt_list *next_elt;
LDBLE tot=0.0;
for (next_elt = s_ptr->next_elt; next_elt->elt != NULL; next_elt++)
{
if (next_elt->elt->master->s->type == SURF ||
next_elt->elt->master->s->type == EX)
{
tot = total_mole(next_elt->elt->name);
elt_name = next_elt->elt->name;
}
}
if (s_ptr->in == TRUE && tot > 0.0)
{
f = s_ptr->moles * s_ptr->equiv / tot;
}
}
return f;
}
/* ---------------------------------------------------------------------- */
LDBLE Phreeqc::
find_gas_comp(const char *gas_comp_name)