X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=cea4c3934c823a4b6d1003c1de3cb1d04a956512;hb=f939e7a6413390ca309302bb145434d68daeca10;hp=e1103bd803dcb5676530411e05bc45a30376165c;hpb=e1080fc0dd66b0cf5b7715c5e99e7a34ac04a8cf;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index e1103bd..cea4c39 100644
--- 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;
 
@@ -51,38 +51,39 @@ int insert_atoms(t_moldyn *moldyn) {
 	for(j=0;j<INS_ATOMS;j++) {
 		run=1;
 		while(run) {
+#ifdef INS_TETRA
 			// tetrahedral
-			/*
 			r.x=0.0;
 			r.y=0.0;
 			r.z=0.0;
-			*/
+#endif
+#ifdef INS_HEXA
 			// hexagonal
-			/*
 			r.x=-1.0/8.0*ALBE_LC_SI;
 			r.y=-1.0/8.0*ALBE_LC_SI;
 			r.z=1.0/8.0*ALBE_LC_SI;
-			*/
+#endif
+#ifdef INS_110DB
 			// 110 dumbbell
-			/*
 			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;
-			*/
+#endif
+#ifdef INS_RAND
 			// random
-			//
 			r.x=(rand_get_double(&(moldyn->random))-0.5)*INS_LENX;
 			r.y=(rand_get_double(&(moldyn->random))-0.5)*INS_LENY;
 			r.z=(rand_get_double(&(moldyn->random))-0.5)*INS_LENZ;
-			//
+#endif
 			// offset
 			r.x+=INS_OFFSET;
 			r.y+=INS_OFFSET;
 			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);
@@ -94,13 +95,16 @@ int insert_atoms(t_moldyn *moldyn) {
 					run=1;
 					break;
 				}
+				if(d<dmin)
+					dmin=d;
 			}
 		}
 		add_atom(moldyn,INS_TYPE,INS_MASS,INS_BRAND,
 		         ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|\
-			 //ATOM_ATTR_HB|ATOM_ATTR_VB,
-			 ATOM_ATTR_HB,
+			 INS_ATTR,
 		         &r,&v);
+		printf(" %02d: atom %d | %f %f %f | %f\n",
+		       j,moldyn->count-1,r.x,r.y,r.z,dmin);
 	}
 
 	return 0;
@@ -112,10 +116,14 @@ int sic_hook(void *moldyn,void *hook_params) {
 	t_moldyn *md;
 	int steps;
 	double tau;
+	double dt;
 
 	hp=hook_params;
 	md=moldyn;
 
+	tau=1.0;
+	steps=0;
+
 	/* switch on t scaling */
 	if(md->schedule.count==0)
 		set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
@@ -129,12 +137,15 @@ 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 +156,15 @@ 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>POST_DELTA_TC)
+				break;
 			/* decrease temperature */
 			hp->postrun_count+=1;
 			printf(" ### postrun (%d/%d) ###\n",
@@ -163,6 +178,9 @@ int sic_hook(void *moldyn,void *hook_params) {
 			break;
 	}
 
+	/* reset the average counters */
+	average_reset(md);
+
 	/* add schedule */
 	moldyn_add_schedule(md,steps,tau);
 
@@ -422,6 +440,9 @@ int main(int argc,char **argv) {
 	moldyn_set_log(&md,SAVE_STEP,LOG_S);
 	moldyn_set_log(&md,CREATE_REPORT,0);
 
+	/* next neighbour distance for critical checking */
+	set_nn_dist(&md,0.25*ALBE_LC_SI*sqrt(3.0));
+
 	/*
 	 * let's do the actual md algorithm now
 	 *