void reading(int *reader_id)
{
while(1){
pthread_mutex_lock(&mutex);
rc++;
if(rc == 1) pthread_mutex_lock(&db);
pthread_mutex_unlock(&mutex);
read_data_base(*reader_id);
pthread_mutex_lock(&mutex);
rc--;
if(rc == 0) pthread_mutex_unlock(&db);
pthread_mutex_unlock(&mutex);
use_data_read(*reader_id);
}
}
void reader(void)
{
int item;
while(1 == 1) {
down(&mutex);
rc = rc + 1;
if (rc == 1) down(&db);
up(&mutex);
item = read_data_base();
down(&mutex);
rc = rc - 1;
if (rc == 0) up(&db);
up(&mutex);
use_data(item);
}
}
void control_surf_params(MDSURFACE *surface,
FILENAME_PARSE *filename_parse,
int natm_typ, NAME atm_typ[],
double *tot_memory)
/*======================================================================*/
/* Begin routine */
{/*begin routine*/
/*======================================================================*/
/* Local variable declarations */
DATA_BASE_ENTRIES *surf_base; /* Lst: Database parameters */
double *eps,*sig; /* Lst: Lennard-Jones params */
int *surf_label;
int *ifound,*isearch,*igood; /* Lst: found,search goodness flags*/
double now_mem; /* Num: Memory allocated here */
char typ[5];
int nbase,nbase2,ibase_want;
CATM_LAB *csurf,*csurf_base;
char *fun_key;
int num_fun_dict;
DICT_WORD *fun_dict;
int i,iii;
int ifirst;
int nsearch,natm_srch;
int nsplin_tot,nsplin_mall_tot;
int natm_typ_mall;
char *surface_type = surface->surface_type;
int nsplin = surface->nsplin_surf;
char *user_surf_name = filename_parse->user_surf_name;
char *def_surf_name = filename_parse->def_surf_name;
double *zcut_off,*zmin_spl;
/*======================================================================*/
/* 0) Write to screen */
PRINTF("\n");
PRINT_LINE_STAR;
PRINTF(" Searching the data bases (both user defined and default)\n");
PRINTF(" for the %d surface interaction sets\n", natm_typ);
PRINT_LINE_DASH; PRINTF("\n");
/*======================================================================*/
/* I) Malloc the memory */
natm_typ_mall = natm_typ;
if((natm_typ_mall!=0)&&((natm_typ_mall %2)==0)){natm_typ_mall +=1;}
surf_label = (int *) cmalloc(natm_typ_mall*sizeof(int),"control_surf_params")-1;
eps = (double *) cmalloc(natm_typ_mall*sizeof(double),"control_surf_params")-1;
sig = (double *) cmalloc(natm_typ_mall*sizeof(double),"control_surf_params")-1;
fun_key = (char *)cmalloc(MAXWORD*sizeof(char),"control_surf_params");
csurf = (CATM_LAB *)cmalloc(natm_typ*sizeof(CATM_LAB),"control_surf_params")-1;
ifound = (int *)cmalloc(natm_typ*sizeof(int),"control_surf_params")-1;
isearch = (int *)cmalloc(natm_typ*sizeof(int),"control_surf_params")-1;
igood = (int *)cmalloc(natm_typ*sizeof(int),"control_surf_params")-1;
surface->zcut_off = (double *) cmalloc(natm_typ_mall*sizeof(double),"control_surf_params")-1;
surface->zmin_spl = (double *) cmalloc(natm_typ_mall*sizeof(double),"control_surf_params")-1;
zcut_off = surface->zcut_off;
zmin_spl = surface->zmin_spl;
/*======================================================================*/
/* II) Set up the data structures */
ifirst =1;
set_potfun_dict(&fun_dict,&num_fun_dict,ifirst);
for(i=1;i <= natm_typ; i++) {
strcpy(csurf[i].atm1,surface_type);
strcpy(csurf[i].atm2,atm_typ[i]);
}/*endfor*/
for(i=1;i<=natm_typ;i++){ifound[i]=0;}
for(i=1;i<=natm_typ;i++){igood[i]=6;}
/*======================================================================*/
/* III) Search the user defined data base */
natm_srch = 2;
if(strlen(user_surf_name) != 0){
nsearch = 1;
ibase_want = 8; /* functional keyword index */
count_data_base(user_surf_name,fun_dict,num_fun_dict,
&nbase,ibase_want);
if(nbase>0){
nbase2 = 2*nbase;
surf_base = (DATA_BASE_ENTRIES *)
cmalloc(nbase2*sizeof(DATA_BASE_ENTRIES),"control_surf_params")-1;
csurf_base = (CATM_LAB *)cmalloc(nbase2*sizeof(CATM_LAB),"control_surf_params")-1;
read_data_base(user_surf_name,fun_dict,num_fun_dict,
surf_base,csurf_base,ibase_want,nbase);
search_base(nbase,nbase2,csurf_base,natm_typ,csurf,igood,ifound,
isearch,nsearch,natm_srch,user_surf_name);
assign_base_surf(surf_base,nbase,ifound,natm_typ,sig,eps,surf_label,
zcut_off,zmin_spl,isearch,nsearch);
cfree(&surf_base[1],"control_surf_params");
cfree(&csurf_base[1],"control_surf_params");
}/*endif*/
}/*endif*/
/*======================================================================*/
/* IV) Search the default defined data base */
if(strlen(def_surf_name) != 0){
nsearch = 2;
ibase_want = 8;
count_data_base(def_surf_name,fun_dict,num_fun_dict,
&nbase,ibase_want);
if(nbase>0){
nbase2 = 2*nbase;
surf_base = (DATA_BASE_ENTRIES *)
cmalloc(nbase*sizeof(DATA_BASE_ENTRIES),"control_surf_params")-1;
csurf_base = (CATM_LAB *)cmalloc(nbase2*sizeof(CATM_LAB),"control_surf_params")-1;
read_data_base(def_surf_name,fun_dict,num_fun_dict,
surf_base,csurf_base,ibase_want,nbase);
search_base(nbase,nbase2,csurf_base,natm_typ,csurf,igood,ifound,
isearch,nsearch,natm_srch,def_surf_name);
assign_base_surf(surf_base,nbase,ifound,natm_typ,sig,eps,surf_label,
zcut_off,zmin_spl,isearch,nsearch);
cfree(&surf_base[1],"control_surf_params");
cfree(&csurf_base[1],"control_surf_params");
}/*endif*/
}/*endif*/
/*======================================================================*/
/* V) Check list for missing entries */
strcpy(typ,"surf");
atmlst_not_found(natm_typ,csurf,ifound,natm_srch,typ);
/*======================================================================*/
/* VI) Allocate spline arrays */
nsplin_tot = nsplin*natm_typ;
surface->nsplin_tot = nsplin_tot;
now_mem = ( (double)(
2*nsplin_tot*(sizeof(double)) +
3*natm_typ*(sizeof(double))
))*1.e-06;
*tot_memory += now_mem;
PRINTF("Surface potential allocation: %g Mbytes; Total memory: %g Mbytes\n",
now_mem,*tot_memory);
nsplin_mall_tot = nsplin_tot;
if((nsplin_mall_tot!=0)&&((nsplin_mall_tot % 2)==0)){nsplin_mall_tot += 1;}
surface->surface_pot = (double *)cmalloc(nsplin_mall_tot*sizeof(double),"control_surf_params")-1;
surface->surface_forc = (double *)cmalloc(nsplin_mall_tot*sizeof(double),"control_surf_params")-1;
surface->dzi_spl = (double *) cmalloc(natm_typ_mall*sizeof(double),"control_surf_params")-1;
surface->dz_spl = (double *) cmalloc(natm_typ_mall*sizeof(double),"control_surf_params")-1;
/*=======================================================================*/
/* VII) Set up the splines for the surface potential */
/* energy and forces */
set_surf_splin(sig,eps,surf_label,surface,natm_typ);
/*=======================================================================*/
/* IX) Free temporary memory */
cfree(&surf_label[1],"control_surf_params");
cfree(&eps[1],"control_surf_params");
cfree(&sig[1],"control_surf_params");
cfree(fun_key,"control_surf_params");
cfree(&csurf[1],"control_surf_params");
cfree(&ifound[1],"control_surf_params");
cfree(&isearch[1],"control_surf_params");
cfree(&igood[1],"control_surf_params");
cfree(&fun_dict[1],"control_surf_params");
/*=======================================================================*/
/* X) Write to screen */
PRINTF("\n");
PRINT_LINE_DASH;
PRINTF("Completed the data bases searches\n");
PRINT_LINE_STAR;
PRINTF("\n");
/*----------------------------------------------------------------------*/
} /* end routine */
