X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=be75aad2692ecfccf9a67b3411b34cf04e7013cf;hb=e67bb08cb64bf21a6d4e7e8275007bdc5e769154;hp=d50c35ea353021153c172a08fa8bfbb2db9cecfc;hpb=58fd691b276fbe87593036714f26dbfe7486cbeb;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index d50c35e..be75aad 100644
--- a/sic.c
+++ b/sic.c
@@ -22,7 +22,19 @@
 #endif
 
 #define INJECT		1
-#define NR_ATOMS	4
+#define NR_ATOMS	1
+#define R_C		1.0
+#define T_C		10.0
+#define LCNT		5
+#define PRERUN		500
+#define POSTRUN		1000
+
+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) {
 
@@ -32,46 +44,71 @@ int hook(void *moldyn,void *hook_params) {
 	unsigned char run;
 	int i,j;
 	t_atom *atom;
+	t_hp *hp;
 
 	md=moldyn;
+	hp=hook_params;
 
-// vortrag
-set_temperature(moldyn,(4-md->schedule.count)*1000.0);
-set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
+	/* quit */
+	if(hp->quit)
+		return 0;
 
-return 0;
+	/* switch on t scaling */
+	if(md->schedule.count==0)
+		set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
 
-	printf("\nschedule hook: ");
+	/* last schedule add if there is enough carbon inside */
+	if(hp->a_count==(INJECT*NR_ATOMS)) {
+		hp->quit=1;
+		moldyn_add_schedule(md,POSTRUN,1.0);
+		return 0;
+	}
 
-	if(!(md->schedule.count%2)) {
-		/* add carbon at random place, and enable t scaling */
-		for(j=0;j<NR_ATOMS;j++) {
+	/* more relaxing time for too high temperatures */
+	if(md->t-md->t_ref>T_C) {
+		moldyn_add_schedule(md,10,1.0);
+		return 0;
+	}
+
+	/* inject carbon atoms */
+	printf("injecting another %d carbon atoms ...(-> %d / %d)\n",
+	       NR_ATOMS,hp->a_count+NR_ATOMS,INJECT*NR_ATOMS);
+	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;
+			/*
+			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++) {
 				atom=&(md->atom[i]);
 				v3_sub(&dist,&(atom->r),&r);
 				d=v3_absolute_square(&dist);
-				if(d>TM_R_C)
-					run=0;
+				/* reject coordinates */
+				if(d<R_C) {
+					run=1;
+					break;
+				}
 			}
 		}
 		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);
-	}
-	else {
-		/* disable t scaling */
-		printf("disabling t scaling\n");
-		set_pt_scale(md,0,0,0,0);
 	}
+	hp->a_count+=NR_ATOMS;
+
+	/* add schedule for simulating injected atoms ;) */
+	moldyn_add_schedule(md,10,1.0);
 
 	return 0;
 }
@@ -79,21 +116,21 @@ return 0;
 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;
 
+	/* hook parameter structure */
+	t_hp hookparam;
+
 	/* potential parameters */
 	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));
@@ -209,36 +246,55 @@ int main(int argc,char **argv) {
 	albe_mult_complete_params(&ap);
 
 	/* set (initial) dimensions of simulation volume */
-	set_dim(&md,6*LC_SI_ALBE,6*LC_SI_ALBE,6*LC_SI_ALBE,TRUE);
-	//set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,TRUE);
-	//set_dim(&md,6*LC_C_ALBE,6*LC_C_ALBE,6*LC_C_ALBE,TRUE);
-	//set_dim(&md,6*LC_C,6*LC_C,6*LC_C,TRUE);
-	//set_dim(&md,6*LC_SIC_ALBE,6*LC_SIC_ALBE,6*LC_SIC_ALBE,TRUE);
+#ifdef ALBE
+	set_dim(&md,LCNT*ALBE_LC_SI,LCNT*ALBE_LC_SI,LCNT*ALBE_LC_SI,TRUE);
+	//set_dim(&md,LCNT*ALBE_LC_C,LCNT*ALBE_LC_C,LCNT*ALBE_LC_C,TRUE);
+	//set_dim(&md,LCNT*ALBE_LC_SIC,LCNT*ALBE_LC_SIC,LCNT*ALBE_LC_SIC,TRUE);
+#else
+	//set_dim(&md,LCNT*LC_SI,LCNT*LC_SI,LCNT*LC_SI,TRUE);
+	//set_dim(&md,LCNT*LC_C,LCNT*LC_C,LCNT*LC_C,TRUE);
+	set_dim(&md,LCNT*TM_LC_SIC,LCNT*TM_LC_SIC,LCNT*TM_LC_SIC,TRUE);
+#endif
 
 	/* set periodic boundary conditions in all directions */
 	set_pbc(&md,TRUE,TRUE,TRUE);
 
 	/* create the lattice / place atoms */
+#ifdef ALBE
+	create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,M_SI,
+	//create_lattice(&md,DIAMOND,ALBE_LC_C,C,M_C,
+#else
 	//create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
-	//create_lattice(&md,DIAMOND,LC_C_ALBE,C,M_C,
-	create_lattice(&md,DIAMOND,LC_SI_ALBE,SI,M_SI,
+#endif
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 	//               ATOM_ATTR_2BP|ATOM_ATTR_HB,
-	               0,6,6,6,NULL);
-	//               1,6,6,6,NULL);
+	               0,LCNT,LCNT,LCNT,NULL);
+	//               1,LCNT,LCNT,LCNT,NULL);
 
-	/* create centered zinc blende lattice */
+	/* create zinkblende structure */
 	/*
-	r.x=0.5*0.25*LC_SIC_ALBE; r.y=r.x; r.z=r.x;
-	create_lattice(&md,FCC,LC_SIC_ALBE,SI,M_SI,
+#ifdef ALBE
+	r.x=0.5*0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
+	create_lattice(&md,FCC,ALBE_LC_SIC,SI,M_SI,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+	               0,LCNT,LCNT,LCNT,&r);
+	r.x+=0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
+	create_lattice(&md,FCC,ALBE_LC_SIC,C,M_C,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	               0,6,6,6,&r);
-	r.x+=0.25*LC_SIC_ALBE; r.y=r.x; r.z=r.x;
-	create_lattice(&md,FCC,LC_SIC_ALBE,C,M_C,
+	               1,LCNT,LCNT,LCNT,&r);
+#else
+	r.x=0.5*0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
+	create_lattice(&md,FCC,TM_LC_SIC,SI,M_SI,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+	               0,LCNT,LCNT,LCNT,&r);
+	r.x+=0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
+	create_lattice(&md,FCC,TM_LC_SIC,C,M_C,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	               1,6,6,6,&r);
+	               1,LCNT,LCNT,LCNT,&r);
+#endif
 	*/
 
+	/* check for right atom placing */
 	moldyn_bc_check(&md);
 
 	/* testing configuration */
@@ -277,7 +333,11 @@ int main(int argc,char **argv) {
 	set_temperature(&md,atof(argv[2])+273.0);
 	set_pressure(&md,BAR);
 
+	/* set amount of steps to skip before average calc */
+	set_avg_skip(&md,PRERUN);
+
 	/* set p/t scaling */
+	//set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
 	//set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,
 	//                 T_SCALE_BERENDSEN,100.0);
 	//set_pt_scale(&md,0,0,T_SCALE_DIRECT,1.0);
@@ -287,24 +347,13 @@ int main(int argc,char **argv) {
 	thermal_init(&md,TRUE);
 
 	/* create the simulation schedule */
-	/* initial configuration */
-	moldyn_add_schedule(&md,10000,1.0);
-	//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 atom and run with enabled t scaling */
-	//	moldyn_add_schedule(&md,900,1.0);
-	//	/* continue running with disabled t scaling */
-	//	moldyn_add_schedule(&md,1100,1.0);
-	//}
-
+	moldyn_add_schedule(&md,PRERUN,1.0);
 
 	/* schedule hook function */
-	moldyn_set_schedule_hook(&md,&hook,NULL);
+	memset(&hookparam,0,sizeof(t_hp));
+	hookparam.argc=argc;
+	hookparam.argv=argv;
+	moldyn_set_schedule_hook(&md,&hook,&hookparam);
 
 	/* activate logging */
 	moldyn_set_log_dir(&md,argv[1]);
@@ -312,8 +361,8 @@ int main(int argc,char **argv) {
 	moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
 	moldyn_set_log(&md,LOG_TEMPERATURE,1);
 	moldyn_set_log(&md,LOG_PRESSURE,1);
-	moldyn_set_log(&md,VISUAL_STEP,100);
-	moldyn_set_log(&md,SAVE_STEP,100);
+	moldyn_set_log(&md,VISUAL_STEP,10);
+	moldyn_set_log(&md,SAVE_STEP,10);
 	moldyn_set_log(&md,CREATE_REPORT,0);
 
 	/*
@@ -322,7 +371,7 @@ int main(int argc,char **argv) {
 	 * integration of newtons equations
 	 */
 	moldyn_integrate(&md);
-#ifdef DEBUG
+#ifdef dEBUG
 return 0;
 #endif
 
@@ -330,10 +379,6 @@ return 0;
 	 * post processing the data
 	 */
 
-	/* response functions expressed by energy fluctuations */
-	calc_fluctuations(1000.0,9999.0,&md);
-	get_heat_capacity(&md);
-
 	/* close */
 	moldyn_shutdown(&md);