X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=sic.c;fp=sic.c;h=60df74b93b9e96318c11b3bc2056ef9cbf1b45d9;hp=77e3c79b4a9912808c23269d3800842baae73e90;hb=043b240b2312c1166440d11928e12fa3ad187086;hpb=ec7f64ff88421817a9f13bb6e3897693764551f2

diff --git a/sic.c b/sic.c
index 77e3c79..60df74b 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 ! */
 
@@ -152,7 +165,7 @@ insert:
 
 	/* immediately go on if no job is to be done */
 	if(hp->insert_count==INS_RUNS) {
-printf("immediate insert run return!\n");
+		printf("    --- insert run return ---\n");
 		hp->state=STATE_POSTRUN;
 		goto postrun;
 	}
@@ -179,7 +192,7 @@ postrun:
 
 	/* immediately return if no job is to be done */
 	if(hp->postrun_count==POST_RUNS) {
-printf("immediate post run return!\n");
+		printf("    --- post run return ---\n");
 		return 0;
 	}