X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Falbe.c;h=fea7ba818fdeb9562e895166ef181c078a740929;hb=b5b47daaa3718c4dec2056fe5147668023575b8e;hp=28008b0541b1d20a68351a46669d77f314b00bf6;hpb=20409ee0c545235c9246edde2d3cda5de0ddabde;p=physik%2Fposic.git

diff --git a/potentials/albe.c b/potentials/albe.c
index 28008b0..fea7ba8 100644
--- a/potentials/albe.c
+++ b/potentials/albe.c
@@ -81,6 +81,8 @@ int albe_mult_3bp_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 		moldyn->run3bp=0;
 		return 0;
 	}
+//if(ai==&(moldyn->atom[5832]))
+//	printf(" %d: %d (%f)\n",ai->tag,aj->tag,moldyn->time);
 
 	/* d_ij */
 	d_ij=sqrt(d_ij2);
@@ -98,7 +100,7 @@ int albe_mult_3bp_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 
 /* albe 3 body potential function (first k loop) */
 int albe_mult_3bp_k1(t_moldyn *moldyn,
-                        t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
+                     t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
 
 	t_albe_mult_params *params;
 	t_albe_exchange *exchange;
@@ -191,14 +193,6 @@ int albe_mult_3bp_k1(t_moldyn *moldyn,
 		exchange->zeta_ij+=f_c_ik*g;
 	}
 
-#ifdef DEBUG
-	if((ai==&(moldyn->atom[0]))|
-	   (aj==&(moldyn->atom[864]))|
-	   (ak==&(moldyn->atom[1003]))) {
-		printf(" -> %f %f %f\n",exchange->ci2di2,frac,h_cos);
-	}
-#endif
-
 	/* store even more data for second k loop */
 	exchange->g[kcount]=g;
 	exchange->dg[kcount]=dg;
@@ -284,13 +278,14 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	}
 
 	/* force contribution */
-	scale=-0.5*(f_c*(df_r+b*df_a)+df_c*(f_r+b*f_a));
+	scale=-0.5*(f_c*(df_r-b*df_a)+df_c*(f_r-b*f_a));
 	v3_scale(&force,&(exchange->dist_ij),scale);
 	v3_add(&(ai->f),&(ai->f),&force);
 	v3_sub(&(aj->f),&(aj->f),&force); // dri rij = - drj rij
 
 #ifdef DEBUG
-	if((ai==&(moldyn->atom[0]))|(aj==&(moldyn->atom[0]))) {
+if(moldyn->time>DSTART&&moldyn->time<DEND) {
+	if((ai==&(moldyn->atom[5832]))|(aj==&(moldyn->atom[5832]))) {
 		printf("force 3bp (j2): [%d %d sum]\n",ai->tag,aj->tag);
 		printf("adding %f %f %f\n",force.x,force.y,force.z);
 		if(ai==&(moldyn->atom[0]))
@@ -301,16 +296,17 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 		                                    f_c,b,f_a,f_r);
 		printf("        %f %f %f\n",exchange->zeta_ij,.0,.0);
 	}
+}
 #endif
 
 	/* virial */
 	virial_calc(ai,&force,&(exchange->dist_ij));
 
-	/* dzeta prefactor = - 0.5 f_c f_a db */
-	exchange->pre_dzeta=-0.5*f_a*f_c*db;
+	/* dzeta prefactor = - f_c f_a db, (* -0.5 due to force calc) */
+	exchange->pre_dzeta=0.5*f_a*f_c*db;
 
 	/* energy contribution */
-	energy=0.5*f_c*(f_r+b*f_a);
+	energy=0.5*f_c*(f_r-b*f_a);
 	moldyn->energy+=energy;
 	ai->e+=energy;
 
@@ -322,7 +318,7 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 
 /* albe 3 body potential function (second k loop) */
 int albe_mult_3bp_k2(t_moldyn *moldyn,
-                        t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
+                     t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
 
 	t_albe_mult_params *params;
 	t_albe_exchange *exchange;
@@ -406,11 +402,13 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
 	v3_add(&(ai->f),&(ai->f),&force);
 	
 #ifdef DEBUG
-	if(ai==&(moldyn->atom[0])) {
+if(moldyn->time>DSTART&&moldyn->time<DEND) {
+	if(ai==&(moldyn->atom[5832])) {
 		printf("force 3bp (k2): [%d %d %d]\n",ai->tag,aj->tag,ak->tag);
 		printf("adding %f %f %f\n",force.x,force.y,force.z);
 		printf("total i: %f %f %f\n",ai->f.x,ai->f.y,ai->f.z);
 	}
+}
 #endif
 
 	/* virial */
@@ -423,11 +421,13 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
 	v3_add(&(aj->f),&(aj->f),&force);
 
 #ifdef DEBUG
-	if(aj==&(moldyn->atom[0])) {
+if(moldyn->time>DSTART&&moldyn->time<DEND) {
+	if(aj==&(moldyn->atom[5832])) {
 		printf("force 3bp (k2): [%d %d %d]\n",ai->tag,aj->tag,ak->tag);
 		printf("adding %f %f %f\n",force.x,force.y,force.z);
 		printf("total j: %f %f %f\n",aj->f.x,aj->f.y,aj->f.z);
 	}
+}
 #endif
 
 	/* virial */
@@ -444,11 +444,13 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
 	v3_add(&(ak->f),&(ak->f),&force);
 
 #ifdef DEBUG
-	if(ak==&(moldyn->atom[0])) {
+if(moldyn->time>DSTART&&moldyn->time<DEND) {
+	if(ak==&(moldyn->atom[5832])) {
 		printf("force 3bp (k2): [%d %d %d]\n",ai->tag,aj->tag,ak->tag);
 		printf("adding %f %f %f\n",force.x,force.y,force.z);
 		printf("total k: %f %f %f\n",ak->f.x,ak->f.y,ak->f.z);
 	}
+}
 #endif
 
 	/* virial */