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Merge commit '62c51bb410b3f9fd18cc5a21b5341e9652089d86'

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This commit is contained in:
Darth Vader 2021-03-06 01:42:53 +00:00
commit 606942c6ed
4 changed files with 165 additions and 133 deletions
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51
src/phreeqcpp/PBasic.cpp
View File

@ -1443,6 +1443,7 @@ listtokens(FILE * f, tokenrec * l_buf)
output_msg("TRIM"); output_msg("TRIM");
break; break;
case tokpad_:
case tokpad: case tokpad:
output_msg("PAD"); output_msg("PAD");
break; break;
@ -2639,6 +2640,7 @@ factor(struct LOC_exec * LINK)
n.UU.sval = (parse_all) ? PhreeqcPtr->string_duplicate("unknown") : PhreeqcPtr->iso_unit(STR1.c_str()); n.UU.sval = (parse_all) ? PhreeqcPtr->string_duplicate("unknown") : PhreeqcPtr->iso_unit(STR1.c_str());
break; break;
case tokpad_:
case tokpad: case tokpad:
n.stringval = true; n.stringval = true;
require(toklp, LINK); require(toklp, LINK);
@ -2664,6 +2666,8 @@ factor(struct LOC_exec * LINK)
break; break;
case toksys: case toksys:
{
int isort = 0;
require(toklp, LINK); require(toklp, LINK);
elt_name = stringfactor(STR1, LINK); elt_name = stringfactor(STR1, LINK);
/* /*
@ -2677,9 +2681,9 @@ factor(struct LOC_exec * LINK)
if (LINK->t->kind != tokvar || !count_varrec || count_varrec->stringvar != 0) if (LINK->t->kind != tokvar || !count_varrec || count_varrec->stringvar != 0)
{ {
snerr(": can`t find variable"); snerr(": can`t find variable");
#if !defined(R_SO) #if !defined(R_SO)
exit(4); exit(4);
#endif #endif
} }
/* return number of names of species */ /* return number of names of species */
@ -2689,9 +2693,9 @@ factor(struct LOC_exec * LINK)
if (LINK->t->kind != tokvar || !names_varrec || names_varrec->stringvar != 1) if (LINK->t->kind != tokvar || !names_varrec || names_varrec->stringvar != 1)
{ {
snerr(": can`t find name of species"); snerr(": can`t find name of species");
#if !defined(R_SO) #if !defined(R_SO)
exit(4); exit(4);
#endif #endif
} }
/* return number of types of species */ /* return number of types of species */
@ -2708,8 +2712,17 @@ factor(struct LOC_exec * LINK)
if (LINK->t->kind != tokvar || moles_varrec->stringvar != 0) if (LINK->t->kind != tokvar || moles_varrec->stringvar != 0)
snerr(": can`t find moles of species"); snerr(": can`t find moles of species");
LINK->t = LINK->t->next; LINK->t = LINK->t->next;
if (LINK->t != NULL && LINK->t->kind == tokcomma)
{
LINK->t = LINK->t->next;
isort = intexpr(LINK);
arg_num = 5;
}
else
{
arg_num = 4; arg_num = 4;
} }
}
else else
{ {
arg_num = 1; arg_num = 1;
@ -2734,40 +2747,40 @@ factor(struct LOC_exec * LINK)
PhreeqcPtr->sys_tot = 0; PhreeqcPtr->sys_tot = 0;
PhreeqcPtr->count_sys = 1000; PhreeqcPtr->count_sys = 1000;
int count_sys = PhreeqcPtr->count_sys; int count_sys = PhreeqcPtr->count_sys;
names_arg = (char **) PhreeqcPtr->PHRQ_calloc((size_t) (count_sys + 1), sizeof(char *)); names_arg = (char**)PhreeqcPtr->PHRQ_calloc((size_t)(count_sys + 1), sizeof(char*));
if (names_arg == NULL) if (names_arg == NULL)
{ {
PhreeqcPtr->malloc_error(); PhreeqcPtr->malloc_error();
#if !defined(R_SO) #if !defined(R_SO)
exit(4); exit(4);
#endif #endif
} }
types_arg = (char **)PhreeqcPtr->PHRQ_calloc((size_t) (count_sys + 1), sizeof(char *)); types_arg = (char**)PhreeqcPtr->PHRQ_calloc((size_t)(count_sys + 1), sizeof(char*));
if (types_arg == NULL) if (types_arg == NULL)
{ {
PhreeqcPtr->malloc_error(); PhreeqcPtr->malloc_error();
#if !defined(R_SO) #if !defined(R_SO)
exit(4); exit(4);
#endif #endif
} }
moles_arg = (LDBLE *) PhreeqcPtr->PHRQ_calloc((size_t) (count_sys + 1), sizeof(LDBLE)); moles_arg = (LDBLE*)PhreeqcPtr->PHRQ_calloc((size_t)(count_sys + 1), sizeof(LDBLE));
if (moles_arg == NULL) if (moles_arg == NULL)
{ {
PhreeqcPtr->malloc_error(); PhreeqcPtr->malloc_error();
#if !defined(R_SO) #if !defined(R_SO)
exit(4); exit(4);
#endif #endif
} }
names_arg[0] = NULL; names_arg[0] = NULL;
types_arg[0] = NULL; types_arg[0] = NULL;
moles_arg[0] = 0; moles_arg[0] = 0;
count_species = (LDBLE) count_sys; count_species = (LDBLE)count_sys;
n.UU.val = 0; n.UU.val = 0;
} }
else else
{ {
n.UU.val = PhreeqcPtr->system_total(elt_name, &count_species, &(names_arg), n.UU.val = PhreeqcPtr->system_total(elt_name, &count_species, &(names_arg),
&(types_arg), &(moles_arg)); &(types_arg), &(moles_arg), isort);
} }
/* /*
@ -2786,9 +2799,9 @@ factor(struct LOC_exec * LINK)
types_varrec->dims[i] = 0; types_varrec->dims[i] = 0;
moles_varrec->dims[i] = 0; moles_varrec->dims[i] = 0;
} }
names_varrec->dims[0] = (long) (*count_varrec->UU.U0.val) + 1; names_varrec->dims[0] = (long)(*count_varrec->UU.U0.val) + 1;
types_varrec->dims[0] = (long) (*count_varrec->UU.U0.val) + 1; types_varrec->dims[0] = (long)(*count_varrec->UU.U0.val) + 1;
moles_varrec->dims[0] = (long) (*count_varrec->UU.U0.val) + 1; moles_varrec->dims[0] = (long)(*count_varrec->UU.U0.val) + 1;
names_varrec->numdims = 1; names_varrec->numdims = 1;
types_varrec->numdims = 1; types_varrec->numdims = 1;
moles_varrec->numdims = 1; moles_varrec->numdims = 1;
@ -2804,6 +2817,7 @@ factor(struct LOC_exec * LINK)
PhreeqcPtr->free_check_null(types_arg); PhreeqcPtr->free_check_null(types_arg);
PhreeqcPtr->free_check_null(moles_arg); PhreeqcPtr->free_check_null(moles_arg);
} }
}
break; break;
case tokedl_species: case tokedl_species:
@ -7415,6 +7429,7 @@ const std::map<const std::string, PBasic::BASIC_TOKEN>::value_type temp_tokens[]
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("rtrim", PBasic::tokrtrim), std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("rtrim", PBasic::tokrtrim),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("trim", PBasic::toktrim), std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("trim", PBasic::toktrim),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("pad", PBasic::tokpad), std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("pad", PBasic::tokpad),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("pad$", PBasic::tokpad_),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("rxn", PBasic::tokrxn), std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("rxn", PBasic::tokrxn),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("dist", PBasic::tokdist), std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("dist", PBasic::tokdist),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("mol", PBasic::tokmol), std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("mol", PBasic::tokmol),

1
src/phreeqcpp/PBasic.h
View File

@ -272,6 +272,7 @@ public:
tokrtrim, tokrtrim,
toktrim, toktrim,
tokpad, tokpad,
tokpad_,
tokchange_por, tokchange_por,
tokget_por, tokget_por,
tokosmotic, tokosmotic,

3
src/phreeqcpp/Phreeqc.h
View File

@ -151,8 +151,9 @@ public:
LDBLE surf_total(const char *total_name, const char *surface_name); LDBLE surf_total(const char *total_name, const char *surface_name);
LDBLE surf_total_no_redox(const char *total_name, const char *surface_name); LDBLE surf_total_no_redox(const char *total_name, const char *surface_name);
static int system_species_compare(const void *ptr1, const void *ptr2); static int system_species_compare(const void *ptr1, const void *ptr2);
static int system_species_compare_name(const void* ptr1, const void* ptr2);
LDBLE system_total(const char *total_name, LDBLE * count, char ***names, LDBLE system_total(const char *total_name, LDBLE * count, char ***names,
char ***types, LDBLE ** moles); char ***types, LDBLE ** moles, int i);
std::string kinetics_formula(std::string kinetics_name, cxxNameDouble &stoichiometry); std::string kinetics_formula(std::string kinetics_name, cxxNameDouble &stoichiometry);
std::string phase_formula(std::string phase_name, cxxNameDouble &stoichiometry); std::string phase_formula(std::string phase_name, cxxNameDouble &stoichiometry);
std::string species_formula(std::string phase_name, cxxNameDouble &stoichiometry); std::string species_formula(std::string phase_name, cxxNameDouble &stoichiometry);

19
src/phreeqcpp/basicsubs.cpp
View File

@ -2980,7 +2980,7 @@ edl_species(const char *surf_name, LDBLE * count, char ***names, LDBLE ** moles,
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
LDBLE Phreeqc:: LDBLE Phreeqc::
system_total(const char *total_name, LDBLE * count, char ***names, system_total(const char *total_name, LDBLE * count, char ***names,
char ***types, LDBLE ** moles) char ***types, LDBLE ** moles, int isort)
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
{ {
/* /*
@ -3043,11 +3043,16 @@ system_total(const char *total_name, LDBLE * count, char ***names,
/* /*
* Sort system species * Sort system species
*/ */
if (count_sys > 1) if (count_sys > 1 && isort == 0)
{ {
qsort(sys, (size_t) count_sys, qsort(sys, (size_t) count_sys,
(size_t) sizeof(struct system_species), system_species_compare); (size_t) sizeof(struct system_species), system_species_compare);
} }
else
{
qsort(sys, (size_t)count_sys,
(size_t)sizeof(struct system_species), system_species_compare_name);
}
/* /*
* malloc space * malloc space
*/ */
@ -4211,6 +4216,16 @@ system_species_compare(const void *ptr1, const void *ptr2)
return (-1); return (-1);
return (0); return (0);
} }
int Phreeqc::
system_species_compare_name(const void* ptr1, const void* ptr2)
/* ---------------------------------------------------------------------- */
{
const struct system_species* a, * b;
a = (const struct system_species*)ptr1;
b = (const struct system_species*)ptr2;
return (strncmp(a->name, b->name, MAX_LENGTH));
}
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
int Phreeqc:: int Phreeqc::