#define INJECT 1
#define NR_ATOMS 1
-#define R_C 2.0
+#define R_C 1.0
#define T_C 10.0
-#define LCNT 2
+#define LCNT 3
typedef struct s_hp {
int a_count; /* atom count */
u8 quit; /* quit mark */
+ int argc; /* arg count */
+ char **argv; /* args */
} t_hp;
int hook(void *moldyn,void *hook_params) {
r.x=(rand_get_double(&(md->random))-0.5)*md->dim.x*0.37;
r.y=(rand_get_double(&(md->random))-0.5)*md->dim.y*0.37;
r.z=(rand_get_double(&(md->random))-0.5)*md->dim.z*0.37;
+ //r.x=(1.0*atoi(hp->argv[3])-4.5)/9.0*ALBE_LC_SI;
+ //r.y=(1.0*atoi(hp->argv[4])-4.5)/9.0*ALBE_LC_SI;
+ //r.z=(1.0*atoi(hp->argv[5])-4.5)/9.0*ALBE_LC_SI;
/* assume valid coordinates */
run=0;
for(i=0;i<md->count;i++) {
int main(int argc,char **argv) {
/* check argv */
- if(argc!=3) {
- printf("[sic] usage: %s <logdir> <temperatur>\n",argv[0]);
- return -1;
- }
+ //if(argc!=3) {
+ // printf("[sic] usage: %s <logdir> <temperatur>\n",argv[0]);
+ // return -1;
+ //}
/* main moldyn structure */
t_moldyn md;
/* schedule hook function */
memset(&hookparam,0,sizeof(t_hp));
+ hookparam.argc=argc;
+ hookparam.argv=argv;
moldyn_set_schedule_hook(&md,&hook,&hookparam);
/* activate logging */