X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Falbe.c;h=1ec3938844aa80bcb0043be78133c0ccfd08751a;hb=e6ca71aa985ab3c6885784e0cd1b8141672902fb;hp=b00e173757e0b4bb3d538b110c610cb8bb46d891;hpb=452a348351ae8a2255809918a05683d2510655ce;p=physik%2Fposic.git

diff --git a/potentials/albe.c b/potentials/albe.c
index b00e173..1ec3938 100644
--- a/potentials/albe.c
+++ b/potentials/albe.c
@@ -176,12 +176,8 @@ int albe_mult_3bp_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 }
 
 /* albe 3 body potential function (first k loop) */
-#ifdef PTHREADS
-void *albe_mult_3bp_k1(void *ptr) {
-#else
 int albe_mult_3bp_k1(t_moldyn *moldyn,
                      t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
-#endif
 
 	t_albe_mult_params *params;
 	t_albe_exchange *exchange;
@@ -192,19 +188,6 @@ int albe_mult_3bp_k1(t_moldyn *moldyn,
 	double cos_theta,h_cos,d2_h_cos2,frac,g,dg,s_r,arg;
 	double f_c_ik,df_c_ik;
 	int kcount;
-#ifdef PTHREADS
-	t_kdata *kdata;
-	t_moldyn *moldyn;
-	t_atom *ai,*aj,*ak;
-	u8 bc;
-
-	kdata=ptr;
-	moldyn=kdata->moldyn;
-	ai=kdata->ai;
-	aj=kdata->aj;
-	ak=kdata->ak;
-	bc=kdata->bc;
-#endif
 
 	params=moldyn->pot_params;
 	exchange=&(params->exchange);
@@ -287,6 +270,11 @@ int albe_mult_3bp_k1(t_moldyn *moldyn,
 		exchange->zeta_ij+=f_c_ik*g;
 	}
 
+#ifdef DEBUG
+	if(ai==&(moldyn->atom[DATOM])) 
+		printf("zeta_ij: %f %f %f %f\n",f_c_ik*g,f_c_ik,g,d_ik);
+#endif
+
 	/* store even more data for second k loop */
 	exchange->g[kcount]=g;
 	exchange->dg[kcount]=dg;
@@ -298,12 +286,8 @@ int albe_mult_3bp_k1(t_moldyn *moldyn,
 	/* increase k counter */
 	exchange->kcount++;
 
-#ifdef PTHREADS
-}
-#else
 	return 0;
 }
-#endif
 
 int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 
@@ -388,19 +372,17 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	virial_calc(ai,&force,&(exchange->dist_ij));
 
 #ifdef DEBUG
-if(moldyn->time>DSTART&&moldyn->time<DEND) {
 	if((ai==&(moldyn->atom[DATOM]))|(aj==&(moldyn->atom[DATOM]))) {
 		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]))
+		if(ai==&(moldyn->atom[DATOM]))
 			printf("  total i: %f %f %f\n",ai->f.x,ai->f.y,ai->f.z);
-		if(aj==&(moldyn->atom[0]))
+		if(aj==&(moldyn->atom[DATOM]))
 			printf("  total j: %f %f %f\n",aj->f.x,aj->f.y,aj->f.z);
 		printf("  energy: %f = %f %f %f %f\n",0.5*f_c*(b*f_a+f_r),
 		                                    f_c,b,f_a,f_r);
 		printf("          %f %f %f\n",exchange->zeta_ij,.0,.0);
 	}
-}
 #endif
 
 	/* dzeta prefactor = - f_c f_a db, (* -0.5 due to force calc) */
@@ -498,7 +480,6 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
 	v3_add(&(aj->f),&(aj->f),&force);
 
 #ifdef DEBUG
-if(moldyn->time>DSTART&&moldyn->time<DEND) {
 	if(aj==&(moldyn->atom[DATOM])) {
 		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);
@@ -506,7 +487,6 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 		printf("  angle: %f\n",acos(cos_theta)*360.0/(2*M_PI));
 		printf("    d ij ik = %f %f\n",d_ij,d_ik);
 	}
-}
 #endif
 
 	/* virial */
@@ -526,7 +506,6 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 	v3_add(&(ak->f),&(ak->f),&force);
 
 #ifdef DEBUG
-if(moldyn->time>DSTART&&moldyn->time<DEND) {
 	if(ak==&(moldyn->atom[DATOM])) {
 		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);
@@ -534,7 +513,6 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 		printf("  angle: %f\n",acos(cos_theta)*360.0/(2*M_PI));
 		printf("    d ij ik = %f %f\n",d_ij,d_ik);
 	}
-}
 #endif
 
 	/* virial */