X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=8901104bb849971bdfbd99bd59f59fc25e1dc2e6;hb=42cf5612e9b7a14314b5dd295d692ebe19ecd295;hp=e1103bd803dcb5676530411e05bc45a30376165c;hpb=e1080fc0dd66b0cf5b7715c5e99e7a34ac04a8cf;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index e1103bd..8901104 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 +51,52 @@ 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;
-			*/
+			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
-			//
 			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 +108,16 @@ 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;
@@ -112,57 +129,95 @@ 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);
+		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:
-			/* check temperature */
-			if(md->t_avg-md->t_ref>INS_DELTA_TC) {
-				steps=INS_RELAX;
-				tau=INS_TAU;
-				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:
-			/* settings */
-			if(md->t-md->t_ref>POST_DELTA_TC) {
-				steps=POST_RELAX;
-				tau=POST_TAU;
-			}
-			/* 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);
+
 	/* add schedule */
 	moldyn_add_schedule(md,steps,tau);
 
@@ -301,34 +356,60 @@ int main(int argc,char **argv) {
 
 	/* set (initial) dimensions of simulation volume */
 #ifdef ALBE
+ #ifdef INIT_SI
 	set_dim(&md,LCNTX*ALBE_LC_SI,LCNTY*ALBE_LC_SI,LCNTZ*ALBE_LC_SI,TRUE);
-	//set_dim(&md,LCNTX*ALBE_LC_C,LCNTY*ALBE_LC_C,LCNTZ*ALBE_LC_C,TRUE);
-	//set_dim(&md,LCNTX*ALBE_LC_SIC,LCNTY*ALBE_LC_SIC,LCNTZ*ALBE_LC_SIC,TRUE);
+ #endif
+ #ifdef INIT_C
+	set_dim(&md,LCNTX*ALBE_LC_C,LCNTY*ALBE_LC_C,LCNTZ*ALBE_LC_C,TRUE);
+ #endif
+ #ifdef INIT_3CSIC
+	set_dim(&md,LCNTX*ALBE_LC_SIC,LCNTY*ALBE_LC_SIC,LCNTZ*ALBE_LC_SIC,TRUE);
+ #endif
 #else
+ #ifdef INIT_SI
 	set_dim(&md,LCNTX*LC_SI,LCNTY*LC_SI,LCNTZ*LC_SI,TRUE);
-	//set_dim(&md,LCNTX*LC_C,LCNTY*LC_C,LCNTZ*LC_C,TRUE);
-	//set_dim(&md,LCNTX*TM_LC_SIC,LCNTY*TM_LC_SIC,LCNTZ*TM_LC_SIC,TRUE);
+ #endif
+ #ifdef INIT_C
+	set_dim(&md,LCNTX*LC_C,LCNTY*LC_C,LCNTZ*LC_C,TRUE);
+ #endif
+ #ifdef INIT_3CSIC
+	set_dim(&md,LCNTX*TM_LC_SIC,LCNTY*TM_LC_SIC,LCNTZ*TM_LC_SIC,TRUE);
+ #endif
 #endif
 
 	/* set periodic boundary conditions in all directions */
 	set_pbc(&md,TRUE,TRUE,TRUE);
 
 	/* create the lattice / place atoms */
-	//
+
+	// diamond
 #ifdef ALBE
+ #ifdef INIT_SI
 	create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,M_SI,
-	//create_lattice(&md,DIAMOND,ALBE_LC_C,C,M_C,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+		       0,LCNTX,LCNTY,LCNTZ,NULL);
+ #endif
+ #ifdef INIT_C
+	create_lattice(&md,DIAMOND,ALBE_LC_C,C,M_C,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+		       1,LCNTX,LCNTY,LCNTZ,NULL);
+ #endif
 #else
+ #ifdef INIT_SI
 	create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
-#endif
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	//               ATOM_ATTR_2BP|ATOM_ATTR_HB,
-	               0,LCNTX,LCNTY,LCNTZ,NULL);
-	//               1,LCNTX,LCNTY,LCNTZ,NULL);
+		       0,LCNTX,LCNTY,LCNTZ,NULL);
+ #endif
+ #ifdef INIT_C
+	create_lattice(&md,DIAMOND,LC_C,SI,M_SI,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+		       1,LCNTX,LCNTY,LCNTZ,NULL);
+ #endif
+#endif
 
-	/* create zinkblende structure */
-	/*
-#ifdef ALBE
+	// zinkblende 
+#ifdef INIT_3CSIC
+ #ifdef ALBE
 	r.x=0.5*0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
 	create_lattice(&md,FCC,ALBE_LC_SIC,SI,M_SI,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
@@ -337,7 +418,7 @@ int main(int argc,char **argv) {
 	create_lattice(&md,FCC,ALBE_LC_SIC,C,M_C,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 	               1,LCNTX,LCNTY,LCNTZ,&r);
-#else
+ #else
 	r.x=0.5*0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
 	create_lattice(&md,FCC,TM_LC_SIC,SI,M_SI,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
@@ -346,8 +427,8 @@ int main(int argc,char **argv) {
 	create_lattice(&md,FCC,TM_LC_SIC,C,M_C,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 	               1,LCNTX,LCNTY,LCNTZ,&r);
+ #endif
 #endif
-	*/
 
 	/* check for right atom placing */
 	moldyn_bc_check(&md);
@@ -422,6 +503,9 @@ 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
 	 *