#include "potentials/lennard_jones.h"
#include "potentials/tersoff.h"
+#define INJECT 20
+#define NR_ATOMS 20
+
int hook(void *moldyn,void *hook_params) {
t_moldyn *md;
+ t_3dvec r,v,dist;
+ double d;
+ unsigned char run;
+ int i,j;
+ t_atom *atom;
md=moldyn;
- /* switch to direct scaling in first hook */
- if(md->schedule.count==0)
+ printf("\nschedule hook: ");
+
+ if(!(md->schedule.count%2)) {
+ /* add carbon at random place, and enable t scaling */
+ for(j=0;j<NR_ATOMS;j++) {
+ run=1;
+ while(run) {
+ r.x=rand_get_double(&(md->random))*md->dim.x;
+ r.y=rand_get_double(&(md->random))*md->dim.y;
+ r.z=rand_get_double(&(md->random))*md->dim.z;
+ for(i=0;i<md->count;i++) {
+ atom=&(md->atom[i]);
+ v3_sub(&dist,&(atom->r),&r);
+ d=v3_absolute_square(&dist);
+ if(d>TM_R_C)
+ run=0;
+ }
+ }
+ v.x=0; v.y=0; v.z=0;
+ add_atom(md,C,M_C,1,
+ ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ &r,&v);
+ }
+ printf("adding atoms & enable t scaling\n");
set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
- /* switch off temp scaling in second hook */
- if(md->schedule.count==1)
+ }
+ else {
+ /* disable t scaling */
+ printf("disabling t scaling\n");
set_pt_scale(md,0,0,0,0);
-
- //set_temperature(md,md->t_ref-100.0);
+ }
return 0;
}
t_ho_params ho;
t_tersoff_mult_params tp;
+ /* atom injection counter */
+ int inject;
+
/* testing location & velocity vector */
t_3dvec r,v;
memset(&r,0,sizeof(t_3dvec));
thermal_init(&md,TRUE);
/* create the simulation schedule */
- moldyn_add_schedule(&md,10001,1.0);
- //moldyn_add_schedule(&md,501,1.0);
- //moldyn_add_schedule(&md,501,1.0);
+ /* initial configuration */
+ moldyn_add_schedule(&md,500,1.0);
+ /* adding atoms */
+ for(inject=0;inject<INJECT;inject++) {
+ /* injecting atom and run with enabled t scaling */
+ moldyn_add_schedule(&md,400,1.0);
+ /* continue running with disabled t scaling */
+ moldyn_add_schedule(&md,100,1.0);
+ }
/* schedule hook function */
- //moldyn_set_schedule_hook(&md,&hook,NULL);
+ moldyn_set_schedule_hook(&md,&hook,NULL);
/* activate logging */
moldyn_set_log_dir(&md,argv[1]);
moldyn_set_report(&md,"Frank Zirkelbach","Test 1");
- moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
+ moldyn_set_log(&md,LOG_TOTAL_ENERGY,10);
+ moldyn_set_log(&md,LOG_TEMPERATURE,10);
+ moldyn_set_log(&md,LOG_PRESSURE,10);
moldyn_set_log(&md,VISUAL_STEP,100);
+ moldyn_set_log(&md,SAVE_STEP,100);
moldyn_set_log(&md,CREATE_REPORT,0);
/*