X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=8901104bb849971bdfbd99bd59f59fc25e1dc2e6;hb=42cf5612e9b7a14314b5dd295d692ebe19ecd295;hp=406ad537ea11953e3ed4671583192f9874a9b454;hpb=17f108864d7423f253a4a84949cae2e35d90b4c7;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 406ad53..8901104 100644
--- a/sic.c
+++ b/sic.c
@@ -68,8 +68,21 @@ int insert_atoms(t_moldyn *moldyn) {
 			r.x=(-0.5+0.25+0.125)*ALBE_LC_SI;
 			r.y=(-0.5+0.25+0.125)*ALBE_LC_SI;
 			r.z=(-0.5+0.25)*ALBE_LC_SI;
-			md->atom[4372].r.x=(-0.5+0.125+0.125)*ALBE_LC_SI;
-			md->atom[4372].r.y=(-0.5+0.125+0.125)*ALBE_LC_SI;
+			moldyn->atom[4372].r.x=(-0.5+0.125+0.125)*ALBE_LC_SI;
+			moldyn->atom[4372].r.y=(-0.5+0.125+0.125)*ALBE_LC_SI;
+#endif
+#ifdef INS_001DB
+			// 001 dumbbell
+			r.x=(-0.5+0.25)*ALBE_LC_SI;
+			r.y=(-0.5+0.25)*ALBE_LC_SI;
+			r.z=(-0.5+0.25+0.125)*ALBE_LC_SI;
+			moldyn->atom[4372].r.z=(-0.5+0.25-0.125)*ALBE_LC_SI;
+#endif
+#ifdef INS_USER
+			// 001 dumbbell
+			r.x=INS_UX*ALBE_LC_SI;
+			r.y=INS_UY*ALBE_LC_SI;
+			r.z=INS_UZ*ALBE_LC_SI;
 #endif
 #ifdef INS_RAND
 			// random
@@ -126,58 +139,82 @@ int sic_hook(void *moldyn,void *hook_params) {
 
 	/* switch on t scaling */
 	if(md->schedule.count==0)
-		set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
+		set_pt_scale(md,0,0,T_SCALE_BERENDSEN,T_SCALE_TAU);
 
 	/* my lousy state machine ! */
 
 	/* switch to insert state immediately */
 	if(hp->state==STATE_PRERUN)
 		hp->state=STATE_INSERT;
-
-	/* act according to state */
+	
 	switch(hp->state) {
 		case STATE_INSERT:
-			/* assigne values */
-			steps=INS_RELAX;
-			tau=INS_TAU;
-			/* check temperature */
-			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",
-			       hp->insert_count*INS_ATOMS,INS_RUNS*INS_ATOMS);
-			insert_atoms(md);
-			/* change state after last insertion */
-			if(hp->insert_count==INS_RUNS)
-				hp->state=STATE_POSTRUN;
+			goto insert;
 			break;
 		case STATE_POSTRUN:
-			/* assigne values */
-			steps=POST_RELAX;
-			tau=POST_TAU;
-			/* check temperature */
-			dt=md->t_avg-md->t_ref;
-			if(dt<0)
-				dt=-dt;
-			if(dt>POST_DELTA_TC)
-				break;
-			/* decrease temperature */
-			hp->postrun_count+=1;
-			printf(" ### postrun (%d/%d) ###\n",
-			       hp->postrun_count,POST_RUNS);
-			set_temperature(md,md->t_ref-POST_DT);
-			if(hp->postrun_count==POST_RUNS)
-				return 0;
+			goto postrun;
 			break;
 		default:
-			printf("[hook] FATAL (default case!?!)\n");
-			break;
+			printf("[sic hook] unknown state\n");
+			return -1;
 	}
 
+	/* act according to state */
+
+insert:
+
+	/* assigne values */
+	steps=INS_RELAX;
+	tau=INS_TAU;
+
+	/* check temperature */
+	dt=md->t_avg-md->t_ref;
+	if(dt<0)
+		dt=-dt;
+	if(dt>INS_DELTA_TC)
+		goto addsched;
+
+	/* immediately go on if no job is to be done */
+	if(hp->insert_count==INS_RUNS) {
+		printf("    --- leaving insert state ---\n");
+		hp->state=STATE_POSTRUN;
+		goto postrun;
+	}
+
+	/* else -> insert atoms */
+	hp->insert_count+=1;
+	printf("   ### insert atoms (%d/%d) ###\n",
+	       hp->insert_count*INS_ATOMS,INS_RUNS*INS_ATOMS);
+	insert_atoms(md);
+	goto addsched;
+
+postrun:
+
+	/* assigne values */
+	steps=POST_RELAX;
+	tau=POST_TAU;
+
+	/* check temperature */
+	dt=md->t_avg-md->t_ref;
+	if(dt<0)
+		dt=-dt;
+	if(dt>POST_DELTA_TC)
+		goto addsched;
+
+	/* immediately return if no job is to be done */
+	if(hp->postrun_count==POST_RUNS) {
+		printf("    --- leaving post run state ---\n");
+		return 0;
+	}
+
+	/* postrun action */
+	hp->postrun_count+=1;
+	printf(" ### postrun (%d/%d) ###\n",
+	       hp->postrun_count,POST_RUNS);
+	set_temperature(md,md->t_ref-POST_DT);
+
+addsched:
+
 	/* reset the average counters */
 	average_reset(md);