- tp->y=(moldyn->energy-u)/moldyn->dv;
- p+=tp->y*tp->y;
-
- /* restore atomic configuration + dim */
- memcpy(moldyn->atom,store,moldyn->count*sizeof(t_atom));
- moldyn->dim=dim;
-
- /* derivative with respect to z direction */
- scale=1.0+moldyn->dv/(moldyn->dim.x*moldyn->dim.y);
- scale_dim(moldyn,scale,0,0,TRUE);
- scale_atoms(moldyn,scale,0,0,TRUE);
- link_cell_shutdown(moldyn);
- link_cell_init(moldyn,QUIET);
- potential_force_calc(moldyn);
- tp->z=(moldyn->energy-u)/moldyn->dv;
- p+=tp->z*tp->z;
-
- /* restore atomic configuration + dim */
- memcpy(moldyn->atom,store,moldyn->count*sizeof(t_atom));
- moldyn->dim=dim;
-
- printf("dU/dV komp addiert = %f %f %f\n",tp->x,tp->y,tp->z);
-
- scale=1.0+pow(moldyn->dv/moldyn->volume,ONE_THIRD);
-
-printf("debug: %f %f\n",moldyn->atom[0].r.x,moldyn->dim.x);
- scale_dim(moldyn,scale,1,1,1);
- scale_atoms(moldyn,scale,1,1,1);
- link_cell_shutdown(moldyn);
- link_cell_init(moldyn,QUIET);
- potential_force_calc(moldyn);
-printf("debug: %f %f\n",moldyn->atom[0].r.x,moldyn->dim.x);
-
- printf("dU/dV einfach = %f\n",((moldyn->energy-u)/moldyn->dv)/ATM);