X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;fp=sic.c;h=a7613e2c84e08ae0a1a0eba64eccc81513e29ff6;hb=6a467846e1bd9212bcfd4c5ac29f8954305aaff5;hp=e1103bd803dcb5676530411e05bc45a30376165c;hpb=422f72e6415c6275f359fd5e462fa232e7dc2e87;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index e1103bd..a7613e2 100644
--- a/sic.c
+++ b/sic.c
@@ -40,7 +40,7 @@ int insert_atoms(t_moldyn *moldyn) {
 	int i,j;
 	u8 run;
 	t_3dvec r,v,dist;
-	double d;
+	double d,dmin;
 
 	t_atom *atom;
 
@@ -83,6 +83,7 @@ int insert_atoms(t_moldyn *moldyn) {
 			r.z+=INS_OFFSET;
 			/* assume valid coordinates */
 			run=0;
+			dmin=10000000000.0;		// for sure too high!
 			for(i=0;i<moldyn->count;i++) {
 				atom=&(moldyn->atom[i]);
 				v3_sub(&dist,&(atom->r),&r);
@@ -94,6 +95,8 @@ int insert_atoms(t_moldyn *moldyn) {
 					run=1;
 					break;
 				}
+				if(d<dmin)
+					dmin=d;
 			}
 		}
 		add_atom(moldyn,INS_TYPE,INS_MASS,INS_BRAND,
@@ -101,6 +104,8 @@ int insert_atoms(t_moldyn *moldyn) {
 			 //ATOM_ATTR_HB|ATOM_ATTR_VB,
 			 ATOM_ATTR_HB,
 		         &r,&v);
+		printf(" %02d: atom %d | %f %f %f | %f\n",
+		       j,moldyn->count-1,r.x,r.y,r.z,dmin);
 	}
 
 	return 0;
@@ -112,6 +117,7 @@ int sic_hook(void *moldyn,void *hook_params) {
 	t_moldyn *md;
 	int steps;
 	double tau;
+	double dt;
 
 	hp=hook_params;
 	md=moldyn;
@@ -129,12 +135,15 @@ int sic_hook(void *moldyn,void *hook_params) {
 	/* act according to state */
 	switch(hp->state) {
 		case STATE_INSERT:
+			/* assigne values */
+			steps=INS_RELAX;
+			tau=INS_TAU;
 			/* check temperature */
-			if(md->t_avg-md->t_ref>INS_DELTA_TC) {
-				steps=INS_RELAX;
-				tau=INS_TAU;
+			dt=md->t_avg-md->t_ref;
+			if(dt<0)
+				dt=-dt;
+			if(dt>INS_DELTA_TC)
 				break;
-			}
 			/* insert atoms */
 			hp->insert_count+=1;
 			printf("   ### insert atoms (%d/%d) ###\n",
@@ -145,11 +154,15 @@ int sic_hook(void *moldyn,void *hook_params) {
 				hp->state=STATE_POSTRUN;
 			break;
 		case STATE_POSTRUN:
-			/* settings */
-			if(md->t-md->t_ref>POST_DELTA_TC) {
-				steps=POST_RELAX;
-				tau=POST_TAU;
-			}
+			/* assigne values */
+			steps=POST_RELAX;
+			tau=POST_TAU;
+			/* check temperature */
+			dt=md->t_avg-md->t_ref;
+			if(dt<0)
+				dt=-dt;
+			if(dt>INS_DELTA_TC)
+				break;
 			/* decrease temperature */
 			hp->postrun_count+=1;
 			printf(" ### postrun (%d/%d) ###\n",
@@ -163,6 +176,9 @@ int sic_hook(void *moldyn,void *hook_params) {
 			break;
 	}
 
+	/* reset the average counters */
+	average_reset(md);
+
 	/* add schedule */
 	moldyn_add_schedule(md,steps,tau);