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Roughed in surface area calculation by DeClercq (sa_declercq for now).

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Fixed bug where H+ was missing from list of aqueous species generated by SYS.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9230 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst 2015-02-03 15:58:09 +00:00
parent cf9fa724b8
commit 8e104d5463
4 changed files with 97 additions and 3 deletions
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42
PBasic.cpp
View File

@ -1593,6 +1593,9 @@ listtokens(FILE * f, tokenrec * l_buf)
case tokdiff_c:
output_msg("DIFF_C");
break;
case toksa_declercq:
output_msg("SA_DECLERCQ");
break;
}
l_buf = l_buf->next;
}
@ -3531,6 +3534,42 @@ factor(struct LOC_exec * LINK)
}
break;
case toksa_declercq:
{
double type, sa, d, m, m0, gfw;
// left parenthesis
require(toklp, LINK);
// first double arugument, type
type = realfactor(LINK);
require(tokcomma, LINK);
// second double arugument, Sa
sa = realfactor(LINK);
require(tokcomma, LINK);
// third double arugument, Sa
d = realfactor(LINK);
require(tokcomma, LINK);
// fourth double arugument, m
m = realfactor(LINK);
require(tokcomma, LINK);
// fifth double arugument, m0
m0 = realfactor(LINK);
require(tokcomma, LINK);
// sixth double arugument, gfw
gfw = realfactor(LINK);
require(tokrp, LINK);
n.UU.val = (parse_all) ? 1 : PhreeqcPtr->sa_declercq(type, sa, d, m, m0, gfw);
}
break;
case tokdiff_c:
{
const char * str = stringfactor(STR1, LINK);
@ -6830,7 +6869,8 @@ const std::map<const std::string, PBasic::BASIC_TOKEN>::value_type temp_tokens[]
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("eq_frac", PBasic::tokeq_frac),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("equiv_frac", PBasic::tokeq_frac),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("callback", PBasic::tokcallback),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("diff_c", PBasic::tokdiff_c)
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("diff_c", PBasic::tokdiff_c),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("sa_declercq", PBasic::toksa_declercq)
};
std::map<const std::string, PBasic::BASIC_TOKEN> PBasic::command_tokens(temp_tokens, temp_tokens + sizeof temp_tokens / sizeof temp_tokens[0]);

3
PBasic.h
View File

@ -322,7 +322,8 @@ public:
tokeq_frac,
tokequiv_frac,
tokcallback,
tokdiff_c
tokdiff_c,
toksa_declercq
};
#if !defined(PHREEQCI_GUI)

1
Phreeqc.h
View File

@ -93,6 +93,7 @@ public:
LDBLE log_activity_coefficient(const char *species_name);
LDBLE aqueous_vm(const char *species_name);
LDBLE diff_c(const char *species_name);
LDBLE sa_declercq(double type, double sa, double d, double m, double m0, double gfw);
LDBLE calc_SC(void);
/* VP: Density Start */
LDBLE calc_dens(void);

54
basicsubs.cpp
View File

@ -98,6 +98,58 @@ aqueous_vm(const char *species_name)
}
return (g);
}
/* ---------------------------------------------------------------------- */
LDBLE Phreeqc::
sa_declercq(double sa_type, double Sa, double d, double m, double m0, double gfw)
/* ---------------------------------------------------------------------- */
{
if (sa_type == 0)
{
// surface-area-calculation-Fixed_Surface
return Sa;
}
else if (sa_type == 1)
// surface-area-calculation-Square
{
double mass0 = m0 * gfw;
double V0 = mass0 / d;
double St0 = mass0 * Sa; // total surface
double a0 = pow(V0, 1.0/3.0); // side length
double Sp0 = 6.0 * a0*a0; // surface particle
double np = St0 / Sp0; // number of particles
double RATS = Sa / St0;
double mass = m * gfw;
double V = mass / d;
double a = pow(V, 1.0/3.0);
double St = 6.0 * a*a*np;
return St * RATS; // total current surface
}
else if (sa_type == 2)
{
//double pi = 3.14159265359;
double mass0 = m0 * gfw;
double V0 = mass0 / d; // volume
double St0 = mass0 * Sa; // total surface
double a0 = pow(3.0 * V0/(4.0 * pi), 1.0/3.0); // ((3*V0)/(4 * 3.14159265359))^(1/3)
double Sp0 = (4.0 * pi) * a0 * a0; // surface particle
double np = St0 / Sp0; // number of particles
double RATS = Sa / St0;
double mass = m * gfw;
double V = mass / d;
double a = pow(3.0 * V/(4.0 * pi), 1.0/3.0); //((3*V)/(4 * 3.14159265359))^(1/3)
double St = 4.0 * pi * a * a * np;
return St * RATS; // total current surface
}
error_string = sformatf( "Unknown surface area type in SA_DECLERCQ %d.", (int) sa_type);
error_msg(error_string, CONTINUE);
input_error++;
return (MISSING);
}
/* ---------------------------------------------------------------------- */
LDBLE Phreeqc::
diff_c(const char *species_name)
/* ---------------------------------------------------------------------- */
@ -2698,7 +2750,7 @@ system_total_aq(void)
for (i = 0; i < count_s_x; i++)
{
//if (s_x[i]->type != AQ)
if (s_x[i]->type > AQ)
if (s_x[i]->type > HPLUS)
continue;
sys[count_sys].name = string_duplicate(s_x[i]->name);
sys[count_sys].moles = s_x[i]->moles;