double mass; /* atom mass */
} t_atom;
-
typedef struct s_moldyn {
int count;
t_atom *atom;
- double (*potential)(void *ptr);
- int (*force)(struct s_moldyn *moldyn,void *ptr);
+ double (*potential)(struct s_moldyn *moldyn);
+ void *pot_params;
+ int (*force)(struct s_moldyn *moldyn);
+ double cutoff_square;
+ t_3dvec dim;
unsigned char status;
} t_moldyn;
int thermal_init(t_atom *atom,t_random *random,int count,double t);
int scale_velocity(t_atom *atom,int count,double t);
double get_e_kin(t_atom *atom,int count);
+double get_e_pot(t_moldyn *moldyn);
+double get_total_energy(t_moldyn *moldyn);
t_3dvec get_total_p(t_atom *atom,int count);
-double potential_lennard_jones_2(t_moldyn *moldyn,void *ptr);
+double potential_lennard_jones(t_moldyn *moldyn);
#endif