X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=be75aad2692ecfccf9a67b3411b34cf04e7013cf;hb=e67bb08cb64bf21a6d4e7e8275007bdc5e769154;hp=6dc00274419ea5eb5e333bcae3e780e2e0651f4f;hpb=5db010c4414a56e61298c7a42c7b7ca7ca46d40e;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 6dc0027..be75aad 100644
--- a/sic.c
+++ b/sic.c
@@ -21,15 +21,19 @@
 #include "potentials/tersoff.h"
 #endif
 
-#define INJECT		1600
+#define INJECT		1
 #define NR_ATOMS	1
-#define R_C		2.0
+#define R_C		1.0
 #define T_C		10.0
-#define LCNT		20
+#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) {
@@ -56,7 +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;
 	}
 
@@ -72,9 +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=(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++) {
@@ -104,10 +116,10 @@ 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;
@@ -119,9 +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));
@@ -325,7 +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);
@@ -338,20 +347,12 @@ 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));
+	hookparam.argc=argc;
+	hookparam.argv=argv;
 	moldyn_set_schedule_hook(&md,&hook,&hookparam);
 
 	/* activate logging */
@@ -360,8 +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);
 
 	/*