#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 5
+#define PRERUN 200
+#define POSTRUN 500
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) {
/* last schedule add if there is enough carbon inside */
if(hp->a_count==(INJECT*NR_ATOMS)) {
hp->quit=1;
- moldyn_add_schedule(md,5000,1.0);
+ moldyn_add_schedule(md,POSTRUN,1.0);
return 0;
}
for(j=0;j<NR_ATOMS;j++) {
run=1;
while(run) {
+ /*
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;
+ */
+ r.x=(rand_get_double(&(md->random))-0.5)*LC_SI;
+ r.y=(rand_get_double(&(md->random))-0.5)*LC_SI;
+ r.z=(rand_get_double(&(md->random))-0.5)*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;
t_tersoff_mult_params tp;
t_albe_mult_params ap;
- /* atom injection counter */
- int inject;
-
/* testing location & velocity vector */
t_3dvec r,v;
memset(&r,0,sizeof(t_3dvec));
set_pressure(&md,BAR);
/* set amount of steps to skip before average calc */
- set_avg_skip(&md,1000);
+ set_avg_skip(&md,PRERUN);
/* set p/t scaling */
//set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
thermal_init(&md,TRUE);
/* create the simulation schedule */
- moldyn_add_schedule(&md,1000,1.0);
- //moldyn_add_schedule(&md,1000,1.0);
- //moldyn_add_schedule(&md,1000,1.0);
- //moldyn_add_schedule(&md,1000,1.0);
- //moldyn_add_schedule(&md,1000,1.0);
- //moldyn_add_schedule(&md,1000,1.0);
- /* adding atoms */
- //for(inject=0;inject<INJECT;inject++) {
- // /* injecting atoms */
- // moldyn_add_schedule(&md,10,1.0);
- //}
+ moldyn_add_schedule(&md,PRERUN,1.0);
/* schedule hook function */
memset(&hookparam,0,sizeof(t_hp));
+ hookparam.argc=argc;
+ hookparam.argv=argv;
moldyn_set_schedule_hook(&md,&hook,&hookparam);
/* activate logging */