max/iphreeqc
1
0
Fork 0
mirror of https://git.gfz-potsdam.de/naaice/iphreeqc.git synced 2025-12-16 08:38:23 +01:00
Code Issues Packages Projects Releases Wiki Activity

starting on pitzer

Browse Source
This commit is contained in:
David Parkhurst 2021-03-23 23:17:46 -06:00
parent bd0cad9434
commit 90e8412074
3 changed files with 15 additions and 33 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

7
Phreeqc.cpp
View File

@ -1090,7 +1090,7 @@ void Phreeqc::init(void)
use_etheta = TRUE;
OTEMP = -100.;
OPRESS = -100.;
A0 = 0;
A0 = 0;
aphi = NULL;
spec = NULL;
cations = NULL;
@ -1105,9 +1105,6 @@ void Phreeqc::init(void)
mcb0 = NULL;
mcb1 = NULL;
mcc0 = NULL;
IPRSNT = NULL;
M = NULL;
LGAMMA = NULL;
for (int i = 0; i < 23; i++)
{
BK[i] = 0.0;
@ -2109,7 +2106,7 @@ Phreeqc::InternalCopy(const Phreeqc *pSrc)
*/
if (pSrc->aphi != NULL)
{
aphi = (struct pitz_param *) malloc(sizeof(struct pitz_param));
aphi = (struct pitz_param*)malloc(sizeof(struct pitz_param));
memcpy(aphi, pSrc->aphi, sizeof(struct pitz_param));
}
/*

6
Phreeqc.h
View File

@ -1801,13 +1801,13 @@ protected:
int use_etheta;
LDBLE OTEMP, OPRESS;
LDBLE A0;
struct pitz_param *aphi;
struct pitz_param* aphi;
struct species **spec, **cations, **anions, **neutrals;
int count_cations, count_anions, count_neutrals;
int MAXCATIONS, FIRSTANION, MAXNEUTRAL;
struct pitz_param *mcb0, *mcb1, *mcc0;
int *IPRSNT;
LDBLE *M, *LGAMMA;
std::vector<int> IPRSNT;
std::vector<double> M, LGAMMA;
LDBLE BK[23], DK[23];
LDBLE dummy;

35
pitzer.cpp
View File

@ -78,22 +78,9 @@ pitzer_tidy(void)
/*
* allocate other arrays for Pitzer
*/
if (IPRSNT != NULL)
IPRSNT = (int *) free_check_null(IPRSNT);
IPRSNT = (int *) PHRQ_malloc((size_t) (3 * s.size() * sizeof(int)));
if (IPRSNT == NULL)
malloc_error();
if (M != NULL)
M = (LDBLE *) free_check_null(M);
M = (LDBLE *) PHRQ_malloc((size_t) (3 * s.size() * sizeof(LDBLE)));
if (M == NULL)
malloc_error();
if (LGAMMA != NULL)
LGAMMA = (LDBLE *) free_check_null(LGAMMA);
LGAMMA = (LDBLE *) PHRQ_malloc((size_t) (3 * s.size() * sizeof(LDBLE)));
if (LGAMMA == NULL)
malloc_error();
IPRSNT.resize(3 * s.size());
M.resize(3 * s.size());
LGAMMA.resize(3 * s.size());
for (i = 0; i < (int)s.size(); i++)
{
@ -1660,11 +1647,11 @@ pitzer_clean_up(void)
(struct theta_param *) free_check_null(theta_params[i]);
}
theta_params.clear();
LGAMMA = (LDBLE *) free_check_null(LGAMMA);
IPRSNT = (int *) free_check_null(IPRSNT);
LGAMMA.clear();
IPRSNT.clear();
spec = (struct species **) free_check_null(spec);
aphi = (struct pitz_param *) free_check_null(aphi);
M = (LDBLE *) free_check_null(M);
M.clear();
return OK;
}
@ -1959,7 +1946,7 @@ int Phreeqc::
jacobian_pz(void)
/* ---------------------------------------------------------------------- */
{ // calculate the derivatives numerically
LDBLE *base;
std::vector<double> base;
LDBLE d, d1, d2;
int i, j;
@ -1973,9 +1960,7 @@ Restart:
pitzer();
residuals();
}
base = (LDBLE *) PHRQ_malloc((size_t) count_unknowns * sizeof(LDBLE));
if (base == NULL)
malloc_error();
base.resize(count_unknowns);
for (i = 0; i < count_unknowns; i++)
{
base[i] = residual[i];
@ -2073,7 +2058,7 @@ Restart:
molalities(TRUE);
if (max_unknowns > pz_max_unknowns)
{
base = (LDBLE *) free_check_null(base);
base.clear();
gammas_pz(false);
jacobian_sums();
goto Restart;
@ -2144,7 +2129,7 @@ Restart:
pitzer();
mb_sums();
residuals();
free_check_null(base);
base.clear();
calculating_deriv = 0;
return OK;
}