X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=1f9bbbe7b0932a7a20ee7881ef2ef005d8114395;hb=c1f74e23422d004f7b9d2493cc747871c7ebfbae;hp=751cb066d10ea97e3b19334875ba1a9f031edb35;hpb=a34e2dc3f17670f3b91d9b63a1d3a44832e4fc85;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 751cb06..1f9bbbe 100644
--- a/sic.c
+++ b/sic.c
@@ -21,16 +21,19 @@
 #include "potentials/tersoff.h"
 #endif
 
-#define INJECT		160
-#define NR_ATOMS	10
+#define INJECT		1
+#define NR_ATOMS	1
+#define R_C		1.0
+#define T_C		10.0
+#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;
 
-#define TC		50
-
 int hook(void *moldyn,void *hook_params) {
 
 	t_moldyn *md;
@@ -55,30 +58,39 @@ 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,10000,1.0);
+		moldyn_add_schedule(md,5000,1.0);
 		return 0;
 	}
 
 	/* more relaxing time for too high temperatures */
-	if(md->t-md->t_ref>TC) {
-		moldyn_add_schedule(md,100,1.0);
+	if(md->t-md->t_ref>T_C) {
+		moldyn_add_schedule(md,10,1.0);
 		return 0;
 	}
 
 	/* inject carbon atoms */
-	printf("injecting another 10 carbon atoms ...\n");
+	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*0.37;
-			r.y=rand_get_double(&(md->random))*md->dim.y*0.37;
-			r.z=rand_get_double(&(md->random))*md->dim.z*0.37;
+			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++) {
 				atom=&(md->atom[i]);
 				v3_sub(&dist,&(atom->r),&r);
 				d=v3_absolute_square(&dist);
-				if(d>1.0)
-					run=0;
+				/* reject coordinates */
+				if(d<R_C) {
+					run=1;
+					break;
+				}
 			}
 		}
 		v.x=0; v.y=0; v.z=0;
@@ -89,7 +101,7 @@ int hook(void *moldyn,void *hook_params) {
 	hp->a_count+=NR_ATOMS;
 
 	/* add schedule for simulating injected atoms ;) */
-	moldyn_add_schedule(md,100,1.0);
+	moldyn_add_schedule(md,10,1.0);
 
 	return 0;
 }
@@ -97,10 +109,10 @@ int hook(void *moldyn,void *hook_params) {
 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;
@@ -231,13 +243,13 @@ int main(int argc,char **argv) {
 
 	/* set (initial) dimensions of simulation volume */
 #ifdef ALBE
-	set_dim(&md,20*ALBE_LC_SI,20*ALBE_LC_SI,20*ALBE_LC_SI,TRUE);
-	//set_dim(&md,8*ALBE_LC_C,8*ALBE_LC_C,8*ALBE_LC_C,TRUE);
-	//set_dim(&md,8*ALBE_LC_SIC,8*ALBE_LC_SIC,8*ALBE_LC_SIC,TRUE);
+	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,8*LC_SI,8*LC_SI,8*LC_SI,TRUE);
-	//set_dim(&md,8*LC_C,8*LC_C,8*LC_C,TRUE);
-	set_dim(&md,8*TM_LC_SIC,8*TM_LC_SIC,8*TM_LC_SIC,TRUE);
+	//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 */
@@ -252,8 +264,8 @@ int main(int argc,char **argv) {
 #endif
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 	//               ATOM_ATTR_2BP|ATOM_ATTR_HB,
-	               0,20,20,20,NULL);
-	//               1,8,8,8,NULL);
+	               0,LCNT,LCNT,LCNT,NULL);
+	//               1,LCNT,LCNT,LCNT,NULL);
 
 	/* create zinkblende structure */
 	/*
@@ -261,20 +273,20 @@ int main(int argc,char **argv) {
 	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,
-	               0,8,8,8,&r);
+	               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,
-	               1,8,8,8,&r);
+	               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,
-	               0,8,8,8,&r);
+	               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,
-	               1,8,8,8,&r);
+	               1,LCNT,LCNT,LCNT,&r);
 #endif
 	*/
 
@@ -318,7 +330,7 @@ int main(int argc,char **argv) {
 	set_pressure(&md,BAR);
 
 	/* set amount of steps to skip before average calc */
-	set_avg_skip(&md,500);
+	set_avg_skip(&md,1000);
 
 	/* set p/t scaling */
 	//set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
@@ -345,6 +357,8 @@ int main(int argc,char **argv) {
 
 	/* schedule hook function */
 	memset(&hookparam,0,sizeof(t_hp));
+	hookparam.argc=argc;
+	hookparam.argv=argv;
 	moldyn_set_schedule_hook(&md,&hook,&hookparam);
 
 	/* activate logging */