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
/* 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 ! */
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;
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",
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;
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",