}
/* 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;
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);
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;
/* 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) {
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) */
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);
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 */
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);
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 */