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Fixed bug in SURF(O/H,surf). H and O not counted correctly. Went back to old method before it was changed to account for redox master species (Fe(2)), for example. H(0) H(+1), O(-2) and O(0) probably do not work correctly, but I think everything else will.

Browse Source 
Added test case surf_total.out

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9309 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst 2015-02-25 00:36:03 +00:00
parent a67f52b863
commit cfa5f98e1f
2 changed files with 126 additions and 3 deletions
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1
Phreeqc.h
View File

@ -133,6 +133,7 @@ public:
int match_elts_in_species(const char *name, const char *stemplate);
int extract_bracket(char **string, char *bracket_string);
LDBLE surf_total(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);
LDBLE system_total(const char *total_name, LDBLE * count, char ***names,
char ***types, LDBLE ** moles);

128
basicsubs.cpp
View File

@ -2078,6 +2078,129 @@ surf_total(const char *total_name, const char *surface_name)
*/
int j;
if (use.Get_surface_ptr() == NULL || surface_name == NULL || total_name == NULL)
return (0);
bool redox = false;
if (strstr(total_name, "(") != NULL)
{
redox = true;
}
if (!redox)
{
return surf_total_no_redox(total_name, surface_name);
}
/*
* Find surface...
*/
for (j = 0; j < count_unknowns; j++)
{
if (x[j]->type != SURFACE)
continue;
std::string token;
token = x[j]->master[0]->elt->name;
replace("_", " ", token);
std::string::iterator b = token.begin();
std::string::iterator e = token.end();
std::string name;
CParser::copy_token(name, b, e);
if (strcmp(name.c_str(), surface_name) == 0)
break;
}
if (j >= count_unknowns)
return (0);
/*
* find total moles for redox state
*/
LDBLE t = 0;
for (j = 0; j < count_s_x; j++)
{
if (s_x[j]->type != SURF)
continue;
std::string token;
bool match = false;
// find if surface matches
for (int i = 0; s_x[j]->next_elt[i].elt != NULL; i++)
{
if (s_x[j]->next_elt[i].elt->master->type != SURF) continue;
//strcpy(token, s_x[j]->next_elt[i].elt->name);
//replace("_", " ", token);
//ptr = token;
//copy_token(name, &ptr, &k);
token = s_x[j]->next_elt[i].elt->name;
replace("_", " ", token);
std::string::iterator b = token.begin();
std::string::iterator e = token.end();
std::string name;
CParser::copy_token(name, b, e);
if (strcmp(name.c_str(), surface_name) == 0)
{
match = true;
break;
}
}
if (!match) continue;
// surface matches, now match element or redox state
struct rxn_token *rxn_ptr;
for (rxn_ptr = s_x[j]->rxn_s->token + 1; rxn_ptr->s != NULL; rxn_ptr++)
{
if (redox && rxn_ptr->s->secondary)
{
token = rxn_ptr->s->secondary->elt->name;
}
else if (!redox && rxn_ptr->s->secondary)
{
token = rxn_ptr->s->secondary->elt->primary->elt->name;
}
else if (!redox && rxn_ptr->s->primary)
{
token = rxn_ptr->s->primary->elt->name;
}
else
{
continue;
}
if (strcmp(token.c_str(), total_name) == 0)
{
t += rxn_ptr->coef * s_x[j]->moles;
break;
}
else
// sum all sites in case total_name is a surface name without underscore surf ("Hfo_w", "Hfo")
{
if (rxn_ptr->s->type == SURF)
{
if (token.find("_") != std::string::npos)
{
token = token.substr(0, token.find("_"));
}
if (strcmp(token.c_str(), total_name) == 0)
{
t += rxn_ptr->coef * s_x[j]->moles;
break;
}
}
}
}
}
return t;
}
#ifdef SKIP
/* ---------------------------------------------------------------------- */
LDBLE Phreeqc::
surf_total(const char *total_name, const char *surface_name)
/* ---------------------------------------------------------------------- */
{
/*
* Provides total moles in LDBLE layer
*/
int j;
if (use.Get_surface_ptr() == NULL || surface_name == NULL)
return (0);
@ -2186,10 +2309,10 @@ surf_total(const char *total_name, const char *surface_name)
}
return t;
}
#ifdef SKIP
#endif
/* ---------------------------------------------------------------------- */
LDBLE Phreeqc::
surf_total(const char *total_name, const char *surface_name)
surf_total_no_redox(const char *total_name, const char *surface_name)
/* ---------------------------------------------------------------------- */
{
/*
@ -2273,7 +2396,6 @@ surf_total(const char *total_name, const char *surface_name)
}
return (0);
}
#endif
/* ---------------------------------------------------------------------- */
LDBLE Phreeqc::
total(const char *total_name)