changed state machine behaviour

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index 406ad53..8901104 100644 (file)
--- 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);