int dnlc; /* direct neighbour lists counter */
} t_linkcell;
-#define MAX_ATOMS_PER_LIST 10
+#define MAX_ATOMS_PER_LIST 20
/* moldyn schedule structure */
typedef struct s_moldyn_schedule {
int scale_velocity(t_moldyn *moldyn,u8 equi_init);
double virial_sum(t_moldyn *moldyn);
double pressure_calc(t_moldyn *moldyn);
-int energy_fluctuation_calc(t_moldyn *moldyn);
+int average_reset(t_moldyn *moldyn);
+int average_and_fluctuation_calc(t_moldyn *moldyn);
int get_heat_capacity(t_moldyn *moldyn);
double thermodynamic_pressure_calc(t_moldyn *moldyn);
double get_pressure(t_moldyn *moldyn);
int get_line(int fd,char *line,int max);
int pair_correlation_init(t_moldyn *moldyn,double dr);
+int calculate_diffusion_coefficient(t_moldyn *moldyn,double *dc);
int calculate_pair_correlation(t_moldyn *moldyn,double dr,void *ptr);
int visual_init(t_moldyn *moldyn,char *filebase);