/* cos_theta derivatives wrt i,j,k */
dijdik_inv=1.0/(d_ij*d_ik);
- v3_scale(&dcosdrj,&dist_ik,dijdik_inv);
+ v3_scale(&dcosdrj,&dist_ik,dijdik_inv); // j
v3_scale(&tmp,&dist_ij,-cos_theta/d_ij2);
v3_add(&dcosdrj,&dcosdrj,&tmp);
- v3_scale(&dcosdrk,&dist_ij,dijdik_inv);
+ v3_scale(&dcosdrk,&dist_ij,dijdik_inv); // k
v3_scale(&tmp,&dist_ik,-cos_theta/d_ik2);
v3_add(&dcosdrk,&dcosdrk,&tmp);
- v3_add(&dcosdri,&dcosdrj,&dcosdrk);
+ v3_add(&dcosdri,&dcosdrj,&dcosdrk); // i
v3_scale(&dcosdri,&dcosdri,-1.0);
/* f_c_ik * dg, df_c_ik * g */
#endif
/* virial */
- //v3_scale(&force,&force,-1.0);
- //virial_calc(ai,&force,&dist_ij);
+ v3_scale(&force,&force,-1.0);
+ virial_calc(ai,&force,&dist_ij);
/* derivative wrt k */
v3_scale(&force,&dist_ik,-1.0*dfcg); // dri rik = - drk rik
#endif
/* virial */
- //v3_scale(&force,&force,-1.0);
+ v3_scale(&force,&force,-1.0);
virial_calc(ai,&force,&dist_ik);
/* increase k counter */