- /* derivative wrt i */
- v3_scale(&force,&dist_ik,dfcg);
- v3_scale(&tmp,&dcosdri,fcdg);
- v3_add(&force,&force,&tmp);
- v3_scale(&force,&force,pre_dzeta);
-
- /* force contribution */
- v3_add(&(ai->f),&(ai->f),&force);
-
-#ifdef DEBUG
-if(moldyn->time>DSTART&&moldyn->time<DEND) {
- if(ai==&(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(" total i: %f %f %f\n",ai->f.x,ai->f.y,ai->f.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 */
- //virial_calc(ai,&force,&dist_ij);
-