X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=be75aad2692ecfccf9a67b3411b34cf04e7013cf;hb=e67bb08cb64bf21a6d4e7e8275007bdc5e769154;hp=fa2a396acd7fd1437a26c6c19b97ce30bf484235;hpb=e1348f10aff2c0bb1040108181d13fcb48db5af2;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index fa2a396..be75aad 100644
--- a/sic.c
+++ b/sic.c
@@ -26,6 +26,8 @@
 #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 */
@@ -58,7 +60,7 @@ 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;
 	}
 
@@ -74,12 +76,17 @@ int hook(void *moldyn,void *hook_params) {
 	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=(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++) {
@@ -124,9 +131,6 @@ int main(int argc,char **argv) {
 	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));
@@ -330,7 +334,7 @@ int main(int argc,char **argv) {
 	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);
@@ -343,17 +347,7 @@ int main(int argc,char **argv) {
 	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));
@@ -367,8 +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);
 
 	/*