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 ! */
/* 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;
}
/* 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;
}