X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=8901104bb849971bdfbd99bd59f59fc25e1dc2e6;hb=42cf5612e9b7a14314b5dd295d692ebe19ecd295;hp=77e3c79b4a9912808c23269d3800842baae73e90;hpb=b98288988c7721150c9e872a98e55b9fd3974d9f;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 77e3c79..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
@@ -126,7 +139,7 @@ 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 ! */
 
@@ -150,13 +163,6 @@ int sic_hook(void *moldyn,void *hook_params) {
 
 insert:
 
-	/* immediately go on if no job is to be done */
-	if(hp->insert_count==INS_RUNS) {
-printf("immediate insert run return!\n");
-		hp->state=STATE_POSTRUN;
-		goto postrun;
-	}
-
 	/* assigne values */
 	steps=INS_RELAX;
 	tau=INS_TAU;
@@ -168,6 +174,13 @@ printf("immediate insert run return!\n");
 	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",
@@ -177,12 +190,6 @@ printf("immediate insert run return!\n");
 
 postrun:
 
-	/* immediately return if no job is to be done */
-	if(hp->postrun_count==POST_RUNS) {
-printf("immediate post run return!\n");
-		return 0;
-	}
-
 	/* assigne values */
 	steps=POST_RELAX;
 	tau=POST_TAU;
@@ -194,6 +201,12 @@ printf("immediate post run return!\n");
 	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",