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;
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 */