int SaveIonization(cfac_t *cfac, int nb, int *b, int nf, int *f, char *fn) {
int i, j, k;
int ie, ip;
FILE *file;
LEVEL *lev1, *lev2;
CI_RECORD r;
CI_HEADER ci_hdr;
F_HEADER fhdr;
double delta, emin, emax, e, emax0;
double qk[MAXNE], qku[MAXNUSR];
int nq, nqk;
ARRAY subte;
int isub, n_tegrid0, n_egrid0, n_usr0;
int te_set, e_set, usr_set;
double c, e0, e1;
emin = 1E10;
emax = 1E-10;
k = 0;
for (i = 0; i < nb; i++) {
lev1 = GetLevel(cfac, b[i]);
for (j = 0; j < nf; j++) {
lev2 = GetLevel(cfac, f[j]);
e = lev2->energy - lev1->energy;
if (e > 0) k++;
if (e < emin && e > 0) emin = e;
if (e > emax) emax = e;
}
}
if (k == 0) {
return 0;
}
if (tegrid[0] < 0) {
te_set = 0;
} else {
te_set = 1;
}
if (egrid[0] < 0) {
e_set = 0;
} else {
e_set = 1;
}
if (usr_egrid[0] < 0) {
usr_set = 0;
} else {
usr_set = 1;
}
n_tegrid0 = n_tegrid;
n_egrid0 = n_egrid;
n_usr0 = n_usr;
if (egrid_limits_type == 0) {
emax0 = 0.5*(emin + emax)*egrid_max;
} else {
emax0 = egrid_max;
}
ArrayInit(&subte, sizeof(double), 128, NULL, NULL);
ArrayAppend(&subte, &emin);
c = TE_MAX_MIN;
if (!e_set || !te_set) {
e = c*emin;
while (e < emax) {
ArrayAppend(&subte, &e);
e *= c;
}
}
ArrayAppend(&subte, &emax);
egrid_type = 1;
pw_type = 0;
if (usr_egrid_type < 0) usr_egrid_type = 1;
nqk = NPARAMS;
r.params = malloc(sizeof(float)*nqk);
fhdr.type = DB_CI;
strcpy(fhdr.symbol, cfac_get_atomic_symbol(cfac));
fhdr.atom = cfac_get_atomic_number(cfac);
ci_hdr.nele = GetNumElectrons(cfac, b[0]);
ci_hdr.qk_mode = qk_mode;
ci_hdr.nparams = nqk;
ci_hdr.pw_type = pw_type;
ci_hdr.egrid_type = egrid_type;
ci_hdr.usr_egrid_type = usr_egrid_type;
file = OpenFile(fn, &fhdr);
e0 = emin*0.999;
for (isub = 1; isub < subte.dim; isub++) {
e1 = *((double *) ArrayGet(&subte, isub));
if (isub == subte.dim-1) e1 = e1*1.001;
emin = e1;
emax = e0;
k = 0;
for (i = 0; i < nb; i++) {
lev1 = GetLevel(cfac, b[i]);
for (j = 0; j < nf; j++) {
lev2 = GetLevel(cfac, f[j]);
e = lev2->energy - lev1->energy;
if (e < e0 || e >= e1) continue;
if (e < emin) emin = e;
if (e > emax) emax = e;
k++;
}
}
if (k == 0) {
e0 = e1;
continue;
}
if (qk_mode == QK_CB) {
SetIEGrid(1, emin, emax);
} else {
if (n_tegrid0 == 0) {
n_tegrid = 3;
}
if (!te_set) {
e = 2.0*(emax-emin)/(emax+emin);
if (e < EPS3) {
SetIEGrid(1, emin, emax);
} else if (e < 0.5) {
SetIEGrid(2, emin, emax);
} else {
if (k == 2) n_tegrid = 2;
SetIEGrid(n_tegrid, emin, emax);
}
}
}
n_egrid = n_egrid0;
n_usr = n_usr0;
if (!usr_set) usr_egrid[0] = -1.0;
if (!e_set) egrid[0] = -1.0;
e = 0.5*(emin + emax);
if (egrid_limits_type == 0) {
emin = egrid_min*e;
emax = egrid_max*e;
} else {
emin = egrid_min;
emax = egrid_max;
}
if (emax < emax0) {
emax = 50.0*e;
if (emax > emax0) emax = emax0;
}
if (n_egrid <= 0) {
n_egrid = 6;
}
if (egrid[0] < 0.0) {
SetCIEGrid(n_egrid, emin, emax, e);
}
usr_different = 1;
if (n_usr > 0 && usr_egrid[0] < 0.0) {
SetUsrCIEGrid(n_usr, emin, emax, e);
usr_egrid_type = 1;
usr_different = 0;
}
if (n_usr <= 0) {
SetUsrCIEGridDetail(n_egrid, egrid);
usr_egrid_type = 1;
usr_different = 0;
}
if (qk_mode != QK_CB) {
SetTransitionOptions(cfac, G_BABUSHKIN, M_NR, 4, 4);
SetRRTEGrid(1, e, e);
SetPEGridLimits(egrid_min, egrid_max, egrid_limits_type);
SetPEGridDetail(n_egrid, egrid);
PrepRREGrids(e, emax0);
}
for (ie = 0; ie < n_egrid; ie++) {
for (i = 0; i < n_tegrid; i++) {
xegrid[i][ie] = egrid[ie]/tegrid[i];
if (egrid_type == 1) xegrid[i][ie] += 1.0;
log_xegrid[i][ie] = log(xegrid[i][ie]);
}
}
yegrid0[0] = log(1E-5);
delta = (log(0.5) - yegrid0[0])/(NINT-1.0);
for (i = 1; i < NINT; i++) {
yegrid0[i] = yegrid0[i-1] + delta;
}
for (i = 0; i < NINT; i++) {
yegrid0[i] = exp(yegrid0[i]);
}
if (pw_scratch.nkl == 0) {
SetCIPWGrid(0, NULL, NULL);
}
r.strength = malloc(sizeof(float)*n_usr);
ci_hdr.n_tegrid = n_tegrid;
ci_hdr.n_egrid = n_egrid;
ci_hdr.n_usr = n_usr;
ci_hdr.tegrid = tegrid;
ci_hdr.egrid = egrid;
ci_hdr.usr_egrid = usr_egrid;
InitFile(file, &fhdr, &ci_hdr);
for (i = 0; i < nb; i++) {
lev1 = GetLevel(cfac, b[i]);
for (j = 0; j < nf; j++) {
lev2 = GetLevel(cfac, f[j]);
e = lev2->energy - lev1->energy;
if (e < e0 || e >= e1) continue;
nq = IonizeStrength(cfac, qku, qk, &e, b[i], f[j]);
if (nq < 0) continue;
r.b = b[i];
r.f = f[j];
r.kl = nq;
for (ip = 0; ip < nqk; ip++) {
r.params[ip] = (float) qk[ip];
}
for (ie = 0; ie < n_usr; ie++) {
r.strength[ie] = (float) qku[ie];
}
WriteCIRecord(file, &r);
}
}
DeinitFile(file, &fhdr);
free(r.strength);
ReinitRadial(cfac, 1);
FreeRecQk();
FreeRecPk();
FreeIonizationQk();
e0 = e1;
}
free(r.params);
ReinitRecombination(1);
ReinitIonization(1);
ArrayFree(&subte);
CloseFile(file, &fhdr);
return 0;
}
int StoreInit(const cfac_t *cfac,
const char *fn, int reset, sqlite3 **db, unsigned long *sid)
{
int retval = 0;
struct stat sb;
sqlite3_stmt *stmt;
int rc;
const char *sql;
char *errmsg;
int need_truncate = 0, need_init = 0;
*sid = (unsigned long) time(NULL);
if (reset) {
need_truncate = 1;
need_init = 1;
}
if (stat(fn, &sb) == -1) {
if (errno == ENOENT) {
need_truncate = 0;
need_init = 1;
} else {
perror("stat");
return -1;
}
} else {
if (sb.st_size == 0) {
need_truncate = 0;
need_init = 1;
}
}
if (need_truncate) {
if (truncate(fn, 0)) {
return -1;
}
}
rc = sqlite3_open(fn, db);
if (rc) {
fprintf(stderr, "Can't open database: %s\n", sqlite3_errmsg(*db));
sqlite3_close(*db);
return -1;
}
rc = sqlite3_exec(*db, "PRAGMA foreign_keys = ON", NULL, NULL, &errmsg);
if (rc != SQLITE_OK) {
fprintf(stderr, "SQL error: %s\n", errmsg);
sqlite3_free(errmsg);
sqlite3_close(*db);
return -1;
}
if (need_init) {
int i = 0;
while ((sql = schema_str[i])) {
rc = sqlite3_exec(*db, sql, NULL, NULL, &errmsg);
if (rc != SQLITE_OK) {
fprintf(stderr, "SQL error: %s\n", errmsg);
sqlite3_free(errmsg);
sqlite3_close(*db);
retval = -1;
break;
}
i++;
}
sql = "INSERT INTO cfacdb" \
" (property, value)" \
" VALUES ('format', ?)";
sqlite3_prepare_v2(*db, sql, -1, &stmt, NULL);
sqlite3_bind_int(stmt, 1, CFACDB_FORMAT_VERSION);
rc = sqlite3_step(stmt);
if (rc != SQLITE_DONE) {
fprintf(stderr, "SQL error: %s\n", sqlite3_errmsg(*db));
sqlite3_close(*db);
retval = -1;
}
sqlite3_reset(stmt);
} else {
int db_format;
sql = "SELECT value FROM cfacdb WHERE property = 'format'";
rc = sqlite3_exec(*db, sql, format_cb, &db_format, &errmsg);
if (rc != SQLITE_OK) {
fprintf(stderr, "SQL error: %s\n", errmsg);
sqlite3_free(errmsg);
sqlite3_close(*db);
return -1;
}
if (db_format != CFACDB_FORMAT_VERSION) {
fprintf(stderr, "Incompatible DB format %d, expected %d\n",
db_format, CFACDB_FORMAT_VERSION);
sqlite3_free(errmsg);
sqlite3_close(*db);
return -1;
}
}
sql = "INSERT INTO sessions" \
" (sid, version, uta, cmdline)" \
" VALUES (?, ?, ?, '')";
sqlite3_prepare_v2(*db, sql, -1, &stmt, NULL);
sqlite3_bind_int(stmt, 1, *sid);
sqlite3_bind_int(stmt, 2,
10000*CFAC_VERSION + 100*CFAC_SUBVERSION + CFAC_SUBSUBVERSION);
sqlite3_bind_int(stmt, 3, cfac->uta ? 1:0);
rc = sqlite3_step(stmt);
if (rc != SQLITE_DONE) {
fprintf(stderr, "SQL error: %s\n", sqlite3_errmsg(*db));
sqlite3_close(*db);
retval = -1;
}
sqlite3_reset(stmt);
sql = "INSERT INTO species (sid, symbol, anum, mass) VALUES (?, ?, ?, ?)";
sqlite3_prepare_v2(*db, sql, -1, &stmt, NULL);
sqlite3_bind_int (stmt, 1, *sid);
SQLITE3_BIND_STR (stmt, 2, cfac_get_atomic_symbol(cfac));
sqlite3_bind_int (stmt, 3, cfac_get_atomic_number(cfac));
sqlite3_bind_double(stmt, 4, cfac_get_atomic_mass(cfac));
rc = sqlite3_step(stmt);
if (rc != SQLITE_DONE) {
fprintf(stderr, "SQL error: %s\n", sqlite3_errmsg(*db));
sqlite3_close(*db);
retval = -1;
}
sqlite3_finalize(stmt);
return retval;
}
int SaveIonizationMSub(cfac_t *cfac, int nb, int *b, int nf, int *f, char *fn) {
FILE *file;
LEVEL *lev1, *lev2;
CIM_RECORD r;
CIM_HEADER ci_hdr;
F_HEADER fhdr;
double qku[MAXNUSR*MAXMSUB];
double delta, emin, emax, e, emax0;
int nq, i, j, k, ie;
emin = 1E10;
emax = 1E-10;
k = 0;
for (i = 0; i < nb; i++) {
lev1 = GetLevel(cfac, b[i]);
for (j = 0; j < nf; j++) {
lev2 = GetLevel(cfac, f[j]);
e = lev2->energy - lev1->energy;
if (e > 0) k++;
if (e < emin && e > 0) emin = e;
if (e > emax) emax = e;
}
}
if (k == 0) {
return 0;
}
if (egrid_limits_type == 0) {
emax0 = 0.5*(emin + emax)*egrid_max;
} else {
emax0 = egrid_max;
}
e = 0.5*(emin + emax);
if (egrid_limits_type == 0) {
emin = egrid_min*e;
emax = egrid_max*e;
} else {
emin = egrid_min;
emax = egrid_max;
}
if (emax < emax0) {
emax = 50.0*e;
if (emax > emax0) emax = emax0;
}
egrid_type = 1;
if (usr_egrid_type < 0) usr_egrid_type = 1;
if (n_egrid <= 0) n_egrid = 6;
if (egrid[0] < 0.0) {
SetCIEGrid(n_egrid, emin, emax, e);
}
if (n_usr > 0 && usr_egrid[0] < 0.0) {
SetUsrCIEGrid(n_usr, emin, emax, e);
usr_egrid_type = 1;
}
if (n_usr <= 0) {
SetUsrCIEGridDetail(n_egrid, egrid);
usr_egrid_type = 1;
}
fhdr.type = DB_CIM;
strcpy(fhdr.symbol, cfac_get_atomic_symbol(cfac));
fhdr.atom = cfac_get_atomic_number(cfac);
ci_hdr.nele = GetNumElectrons(cfac, b[0]);
ci_hdr.egrid_type = egrid_type;
ci_hdr.usr_egrid_type = usr_egrid_type;
file = OpenFile(fn, &fhdr);
yegrid0[0] = log(1E-5);
delta = (log(0.5)-yegrid0[0])/(NINT-1.0);
for (i = 1; i < NINT; i++) {
yegrid0[i] = yegrid0[i-1] + delta;
}
for (i = 0; i < NINT; i++) {
yegrid0[i] = exp(yegrid0[i]);
}
if (pw_scratch.nkl == 0) {
SetCIPWGrid(0, NULL, NULL);
}
ci_hdr.n_egrid = n_egrid;
ci_hdr.n_usr = n_usr;
ci_hdr.egrid = egrid;
ci_hdr.usr_egrid = usr_egrid;
InitFile(file, &fhdr, &ci_hdr);
for (i = 0; i < nb; i++) {
lev1 = GetLevel(cfac, b[i]);
for (j = 0; j < nf; j++) {
lev2 = GetLevel(cfac, f[j]);
e = lev2->energy - lev1->energy;
nq = IonizeStrengthMSub(cfac, qku, &e, b[i], f[j]);
if (nq < 0) continue;
r.b = b[i];
r.f = f[j];
r.nsub = nq;
r.strength = malloc(sizeof(float)*nq*n_usr);
for (ie = 0; ie < nq*n_usr; ie++) {
r.strength[ie] = qku[ie];
}
WriteCIMRecord(file, &r);
free(r.strength);
}
}
DeinitFile(file, &fhdr);
CloseFile(file, &fhdr);
ReinitIonization(1);
return 0;
}
