increased relaxation steps + introduced average reset + added critical

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index e1103bd..a7613e2 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -40,7 +40,7 @@ int insert_atoms(t_moldyn *moldyn) {
        int i,j;
        u8 run;
        t_3dvec r,v,dist;
-       double d;
+       double d,dmin;
 
        t_atom *atom;
 
@@ -83,6 +83,7 @@ int insert_atoms(t_moldyn *moldyn) {
                        r.z+=INS_OFFSET;
                        /* assume valid coordinates */
                        run=0;
+                       dmin=10000000000.0;             // for sure too high!
                        for(i=0;i<moldyn->count;i++) {
                                atom=&(moldyn->atom[i]);
                                v3_sub(&dist,&(atom->r),&r);
@@ -94,6 +95,8 @@ int insert_atoms(t_moldyn *moldyn) {
                                        run=1;
                                        break;
                                }
+                               if(d<dmin)
+                                       dmin=d;
                        }
                }
                add_atom(moldyn,INS_TYPE,INS_MASS,INS_BRAND,
@@ -101,6 +104,8 @@ int insert_atoms(t_moldyn *moldyn) {
                         //ATOM_ATTR_HB|ATOM_ATTR_VB,
                         ATOM_ATTR_HB,
                         &r,&v);
+               printf(" %02d: atom %d | %f %f %f | %f\n",
+                      j,moldyn->count-1,r.x,r.y,r.z,dmin);
        }
 
        return 0;
@@ -112,6 +117,7 @@ int sic_hook(void *moldyn,void *hook_params) {
        t_moldyn *md;
        int steps;
        double tau;
+       double dt;
 
        hp=hook_params;
        md=moldyn;
@@ -129,12 +135,15 @@ int sic_hook(void *moldyn,void *hook_params) {
        /* act according to state */
        switch(hp->state) {
                case STATE_INSERT:
+                       /* assigne values */
+                       steps=INS_RELAX;
+                       tau=INS_TAU;
                        /* check temperature */
-                       if(md->t_avg-md->t_ref>INS_DELTA_TC) {
-                               steps=INS_RELAX;
-                               tau=INS_TAU;
+                       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",
@@ -145,11 +154,15 @@ int sic_hook(void *moldyn,void *hook_params) {
                                hp->state=STATE_POSTRUN;
                        break;
                case STATE_POSTRUN:
-                       /* settings */
-                       if(md->t-md->t_ref>POST_DELTA_TC) {
-                               steps=POST_RELAX;
-                               tau=POST_TAU;
-                       }
+                       /* assigne values */
+                       steps=POST_RELAX;
+                       tau=POST_TAU;
+                       /* check temperature */
+                       dt=md->t_avg-md->t_ref;
+                       if(dt<0)
+                               dt=-dt;
+                       if(dt>INS_DELTA_TC)
+                               break;
                        /* decrease temperature */
                        hp->postrun_count+=1;
                        printf(" ### postrun (%d/%d) ###\n",
@@ -163,6 +176,9 @@ int sic_hook(void *moldyn,void *hook_params) {
                        break;
        }
 
+       /* reset the average counters */
+       average_reset(md);
+
        /* add schedule */
        moldyn_add_schedule(md,steps,tau);