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base, sit arrays

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This commit is contained in:
David Parkhurst 2021-03-24 08:31:54 -06:00
parent 90e8412074
commit 6907bb06c4
5 changed files with 22 additions and 52 deletions
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4
Phreeqc.cpp
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@ -1092,7 +1092,6 @@ void Phreeqc::init(void)
OPRESS = -100.; OPRESS = -100.;
A0 = 0; A0 = 0;
aphi = NULL; aphi = NULL;
spec = NULL;
cations = NULL; cations = NULL;
anions = NULL; anions = NULL;
neutrals = NULL; neutrals = NULL;
@ -1137,9 +1136,6 @@ void Phreeqc::init(void)
sit_MAXCATIONS = 0; sit_MAXCATIONS = 0;
sit_FIRSTANION = 0; sit_FIRSTANION = 0;
sit_MAXNEUTRAL = 0; sit_MAXNEUTRAL = 0;
sit_IPRSNT = NULL;
sit_M = NULL;
sit_LGAMMA = NULL;
/* tidy.cpp ------------------------------- */ /* tidy.cpp ------------------------------- */
a0 = 0; a0 = 0;
a1 = 0; a1 = 0;

7
Phreeqc.h
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@ -1802,7 +1802,8 @@ protected:
LDBLE OTEMP, OPRESS; LDBLE OTEMP, OPRESS;
LDBLE A0; LDBLE A0;
struct pitz_param* aphi; struct pitz_param* aphi;
struct species **spec, **cations, **anions, **neutrals; std::vector<struct species*> spec;
struct species ** cations, ** anions, ** neutrals; // pointers to spec
int count_cations, count_anions, count_neutrals; int count_cations, count_anions, count_neutrals;
int MAXCATIONS, FIRSTANION, MAXNEUTRAL; int MAXCATIONS, FIRSTANION, MAXNEUTRAL;
struct pitz_param *mcb0, *mcb1, *mcc0; struct pitz_param *mcb0, *mcb1, *mcc0;
@ -1836,8 +1837,8 @@ protected:
LDBLE sit_A0; LDBLE sit_A0;
int sit_count_cations, sit_count_anions, sit_count_neutrals; int sit_count_cations, sit_count_anions, sit_count_neutrals;
int sit_MAXCATIONS, sit_FIRSTANION, sit_MAXNEUTRAL; int sit_MAXCATIONS, sit_FIRSTANION, sit_MAXNEUTRAL;
int *sit_IPRSNT; std::vector<int> sit_IPRSNT;
LDBLE *sit_M, *sit_LGAMMA; std::vector<double> sit_M, sit_LGAMMA;
std::vector<int> s_list, cation_list, neutral_list, anion_list, ion_list, param_list; std::vector<int> s_list, cation_list, neutral_list, anion_list, ion_list, param_list;
/* tidy.cpp ------------------------------- */ /* tidy.cpp ------------------------------- */

14
pitzer.cpp
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@ -56,15 +56,9 @@ pitzer_tidy(void)
/* /*
* allocate pointers to species structures * allocate pointers to species structures
*/ */
if (spec != NULL) spec.clear();
spec = (struct species **) free_check_null(spec); spec.resize(3 * s.size(), NULL);
spec = (struct species **) cations = &spec[0];
PHRQ_malloc((size_t) (3 * s.size() * sizeof(struct species *)));
if (spec == NULL)
malloc_error();
for (i = 0; i < 3 * (int)s.size(); i++)
spec[i] = NULL;
cations = spec;
neutrals = &(spec[s.size()]); neutrals = &(spec[s.size()]);
anions = &(spec[2 * s.size()]); anions = &(spec[2 * s.size()]);
MAXCATIONS = (int)s.size(); MAXCATIONS = (int)s.size();
@ -1649,7 +1643,7 @@ pitzer_clean_up(void)
theta_params.clear(); theta_params.clear();
LGAMMA.clear(); LGAMMA.clear();
IPRSNT.clear(); IPRSNT.clear();
spec = (struct species **) free_check_null(spec); spec.clear();
aphi = (struct pitz_param *) free_check_null(aphi); aphi = (struct pitz_param *) free_check_null(aphi);
M.clear(); M.clear();

5
prep.cpp
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@ -5814,9 +5814,8 @@ save_model(void)
} }
/* charge */ /* charge */
last_model.count_surface_charge = (int) use.Get_surface_ptr()->Get_surface_charges().size(); last_model.count_surface_charge = (int) use.Get_surface_ptr()->Get_surface_charges().size();
last_model.surface_charge = last_model.surface_charge =(const char **) PHRQ_malloc( use.Get_surface_ptr()->Get_surface_charges().size() *
(const char **) PHRQ_malloc( use.Get_surface_ptr()->Get_surface_charges().size() * sizeof(char *));
sizeof(char *));
if (last_model.surface_charge == NULL) if (last_model.surface_charge == NULL)
malloc_error(); malloc_error();
for (i = 0; i < (int) use.Get_surface_ptr()->Get_surface_charges().size(); i++) for (i = 0; i < (int) use.Get_surface_ptr()->Get_surface_charges().size(); i++)

44
sit.cpp
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@ -35,12 +35,10 @@ sit_tidy(void)
/* /*
* allocate pointers to species structures * allocate pointers to species structures
*/ */
if (spec != NULL) spec = (struct species **) free_check_null(spec); spec.clear();
spec = (struct species **) PHRQ_malloc((size_t) (3 * s.size() * sizeof(struct species *))); spec.resize(3 * s.size(), NULL);
if (spec == NULL) malloc_error();
for (i = 0; i < 3 * (int)s.size(); i++) spec[i] = NULL;
cations = spec; cations = &spec[0];
neutrals = &(spec[s.size()]); neutrals = &(spec[s.size()]);
anions = &(spec[2 * s.size()]); anions = &(spec[2 * s.size()]);
sit_MAXCATIONS = (int)s.size(); sit_MAXCATIONS = (int)s.size();
@ -53,16 +51,9 @@ sit_tidy(void)
/* /*
* allocate other arrays for SIT * allocate other arrays for SIT
*/ */
if (sit_IPRSNT != NULL) sit_IPRSNT = (int *) free_check_null(sit_IPRSNT); sit_IPRSNT.resize(3 * s.size());
sit_IPRSNT = (int *) PHRQ_malloc((size_t) (3 * s.size() * sizeof(int))); sit_M.resize(3 * s.size());
if (sit_IPRSNT == NULL) malloc_error(); sit_LGAMMA.resize(3 * s.size());
if (sit_M != NULL) sit_M = (LDBLE *) free_check_null(sit_M);
sit_M = (LDBLE *) PHRQ_malloc((size_t) (3 * s.size() * sizeof(LDBLE)));
if (sit_M == NULL) malloc_error();
if (sit_LGAMMA != NULL) sit_LGAMMA = (LDBLE *) free_check_null(sit_LGAMMA);
sit_LGAMMA = (LDBLE *) PHRQ_malloc((size_t) (3 * s.size() * sizeof(LDBLE)));
if (sit_LGAMMA == NULL) malloc_error();
for (i = 0; i < (int)s.size(); i++) for (i = 0; i < (int)s.size(); i++)
{ {
@ -509,11 +500,11 @@ sit_clean_up(void)
} }
sit_params.clear(); sit_params.clear();
sit_param_map.clear(); sit_param_map.clear();
sit_LGAMMA = (LDBLE *) free_check_null(sit_LGAMMA); sit_LGAMMA.clear();
sit_IPRSNT = (int *) free_check_null(sit_IPRSNT); sit_IPRSNT.clear();
spec = (struct species **) free_check_null(spec); spec.clear();
aphi = (struct pitz_param *) free_check_null(aphi); aphi = (struct pitz_param *) free_check_null(aphi);
sit_M = (LDBLE *) free_check_null(sit_M); sit_M.clear();
return OK; return OK;
} }
@ -805,7 +796,7 @@ int Phreeqc::
jacobian_sit(void) jacobian_sit(void)
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
{ {
LDBLE *base; std::vector<double> base;
LDBLE d, d1, d2; LDBLE d, d1, d2;
int i, j; int i, j;
Restart: Restart:
@ -817,16 +808,7 @@ Restart:
sit(); sit();
residuals(); residuals();
} }
base = (LDBLE *) PHRQ_malloc((size_t) count_unknowns * sizeof(LDBLE)); base = residual; // std::vectors
if (base == NULL)
{
malloc_error();
return OK;
}
for (i = 0; i < count_unknowns; i++)
{
base[i] = residual[i];
}
d = 0.0001; d = 0.0001;
d1 = d * LOG_10; d1 = d * LOG_10;
d2 = 0; d2 = 0;
@ -900,7 +882,6 @@ Restart:
molalities(TRUE); molalities(TRUE);
if (max_unknowns > pz_max_unknowns) if (max_unknowns > pz_max_unknowns)
{ {
base = (LDBLE *) free_check_null(base);
gammas_sit(); gammas_sit();
jacobian_sums(); jacobian_sums();
goto Restart; goto Restart;
@ -960,7 +941,6 @@ Restart:
sit(); sit();
mb_sums(); mb_sums();
residuals(); residuals();
free_check_null(base);
return OK; return OK;
} }