X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Falbe_fast.c;h=45ebff9203abf296c9d3b6f5e4af454ff7049599;hb=94ddbad8d315e02d81e20a62560f2e67b4bae115;hp=3b5f68100a7b0e50463e1a2d97fcd4dc96a5203e;hpb=cb2811d92cb79b1f24d11d4f4897426ce5f7dc3a;p=physik%2Fposic.git

diff --git a/potentials/albe_fast.c b/potentials/albe_fast.c
index 3b5f681..45ebff9 100644
--- a/potentials/albe_fast.c
+++ b/potentials/albe_fast.c
@@ -45,7 +45,9 @@ int albe_potential_force_calc(t_moldyn *moldyn) {
 #ifdef STATIC_LISTS
 	int *neighbour_i[27];
 	int p,q;
-	t_atom *atom;
+#elif LOWMEM_LISTS
+	int neighbour_i[27];
+	int p,q;
 #else
 	t_list neighbour_i[27];
 	t_list neighbour_i2[27];
@@ -90,13 +92,18 @@ int albe_potential_force_calc(t_moldyn *moldyn) {
 	t_3dvec dcosdrj,dcosdrk;
 	t_3dvec tmp;
 
+	// even more ...
+	double gamma_i;
+	double c_i;
+	double d_i;
+	double h_i;
+	double ci2;
+	double di2;
+	double ci2di2;
 
 	count=moldyn->count;
 	itom=moldyn->atom;
 	lc=&(moldyn->lc);
-#ifdef STATIC_LISTS
-	atom=moldyn->atom;
-#endif
 
 	// optimized
 	params=moldyn->pot_params;
@@ -149,7 +156,9 @@ int albe_potential_force_calc(t_moldyn *moldyn) {
 		dnlc=lc->dnlc;
 
 		/* copy the neighbour lists */
-#ifndef STATIC_LISTS
+#ifdef STATIC_LISTS
+#elif LOWMEM_LISTS
+#else
 		memcpy(neighbour_i2,neighbour_i,27*sizeof(t_list));
 #endif
 
@@ -163,10 +172,17 @@ int albe_potential_force_calc(t_moldyn *moldyn) {
 #ifdef STATIC_LISTS
 			p=0;
 
-			while(neighbour_i[j][p]!=0) {
+			while(neighbour_i[j][p]!=-1) {
 
-				jtom=&(atom[neighbour_i[j][p]]);
+				jtom=&(itom[neighbour_i[j][p]]);
 				p++;
+#elif LOWMEM_LISTS
+			p=neighbour_i[j];
+
+			while(p!=-1) {
+
+				jtom=&(itom[p]);
+				p=lc->subcell->list[p];
 #else
 			this=&(neighbour_i[j]);
 			list_reset_f(this);
@@ -228,10 +244,17 @@ int albe_potential_force_calc(t_moldyn *moldyn) {
 #ifdef STATIC_LISTS
 					q=0;
 
-					while(neighbour_i[j][q]!=0) {
+					while(neighbour_i[k][q]!=-1) {
 
-						ktom=&(atom[neighbour_i[k][q]]);
+						ktom=&(itom[neighbour_i[k][q]]);
 						q++;
+#elif LOWMEM_LISTS
+					q=neighbour_i[k];
+
+					while(q!=-1) {
+
+						ktom=&(itom[q]);
+						q=lc->subcell->list[q];
 #else
 					that=&(neighbour_i2[k]);
 					list_reset_f(that);
@@ -267,24 +290,27 @@ int albe_potential_force_calc(t_moldyn *moldyn) {
 		Sk=params->S[brand_i];
 		Sk2=params->S2[brand_i];
 		/* albe needs i,k depending c,d,h and gamma values */
-		exchange->gamma_i=&(params->gamma[brand_i]);
-		exchange->c_i=&(params->c[brand_i]);
-		exchange->d_i=&(params->d[brand_i]);
-		exchange->h_i=&(params->h[brand_i]);
+		gamma_i=params->gamma[brand_i];
+		c_i=params->c[brand_i];
+		d_i=params->d[brand_i];
+		h_i=params->h[brand_i];
+		ci2=params->c2[brand_i];
+		di2=params->d2[brand_i];
+		ci2di2=params->c2d2[brand_i];
 	}
 	else {
 		Rk=params->Rmixed;
 		Sk=params->Smixed;
 		Sk2=params->S2mixed;
 		/* albe needs i,k depending c,d,h and gamma values */
-		exchange->gamma_i=&(params->gamma_m);
-		exchange->c_i=&(params->c_mixed);
-		exchange->d_i=&(params->d_mixed);
-		exchange->h_i=&(params->h_mixed);
+		gamma_i=params->gamma_m;
+		c_i=params->c_mixed;
+		d_i=params->d_mixed;
+		h_i=params->h_mixed;
+		ci2=params->c2_mixed;
+		di2=params->d2_mixed;
+		ci2di2=params->c2d2_m;
 	}
-	exchange->ci2=*(exchange->c_i)**(exchange->c_i);
-	exchange->di2=*(exchange->d_i)**(exchange->d_i);
-	exchange->ci2di2=exchange->ci2/exchange->di2;
 
 	/* dist_ik, d_ik2 */
 	v3_sub(&dist_ik,&(ktom->r),&(ai->r));
@@ -307,12 +333,19 @@ int albe_potential_force_calc(t_moldyn *moldyn) {
 	/* cos theta */
 	cos_theta=v3_scalar_product(&dist_ij,&dist_ik)/(d_ij*d_ik);
 
-	/* g_ijk */
+	/* g_ijk 
 	h_cos=*(exchange->h_i)+cos_theta; // + in albe formalism
 	d2_h_cos2=exchange->di2+(h_cos*h_cos);
 	frac=exchange->ci2/d2_h_cos2;
 	g=*(exchange->gamma_i)*(1.0+exchange->ci2di2-frac);
 	dg=2.0*frac**(exchange->gamma_i)*h_cos/d2_h_cos2; // + in albe f..
+	*/
+
+	h_cos=h_i+cos_theta; // + in albe formalism
+	d2_h_cos2=di2+(h_cos*h_cos);
+	frac=ci2/d2_h_cos2;
+	g=gamma_i*(1.0+ci2di2-frac);
+	dg=2.0*frac*gamma_i*h_cos/d2_h_cos2; // + in albe f..
 
 	/* zeta sum += f_c_ik * g_ijk */
 	if(d_ik<=Rk) {
@@ -341,6 +374,8 @@ int albe_potential_force_calc(t_moldyn *moldyn) {
 
 #ifdef STATIC_LISTS
 					}
+#elif LOWMEM_LISTS
+					}
 #else
 					} while(list_next_f(that)!=\
 					        L_NO_NEXT_ELEMENT);
@@ -448,10 +483,17 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 #ifdef STATIC_LISTS
 					q=0;
 
-					while(neighbour_i[j][q]!=0) {
+					while(neighbour_i[k][q]!=-1) {
 
-						ktom=&(atom[neighbour_i[k][q]]);
+						ktom=&(itom[neighbour_i[k][q]]);
 						q++;
+#elif LOWMEM_LISTS
+					q=neighbour_i[k];
+
+					while(q!=-1) {
+
+						ktom=&(itom[q]);
+						q=lc->subcell->list[q];
 #else
 					that=&(neighbour_i2[k]);
 					list_reset_f(that);
@@ -579,6 +621,8 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 
 #ifdef STATIC_LISTS
 					}
+#elif LOWMEM_LISTS
+					}
 #else
 					} while(list_next_f(that)!=\
 					        L_NO_NEXT_ELEMENT);
@@ -588,6 +632,8 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 				
 #ifdef STATIC_LISTS
 			}
+#elif LOWMEM_LISTS
+			}
 #else
 			} while(list_next_f(this)!=L_NO_NEXT_ELEMENT);
 #endif