/* moldyn main structure */
typedef struct s_moldyn {
int count; /* total amount of atoms */
+ double mass; /* total system mass */
t_atom *atom; /* pointer to the atoms */
t_3dvec dim; /* dimensions of the simulation volume */
double ekin; /* kinetic energy */
/* energy averages & fluctuations */
- double k_m;
- double p_m;
- double t_m;
- double dk2_m; /* mean square kinetic energy fluctuations */
- double dp2_m; /* mean square potential energy fluctuations */
- double dt2_m; /* mean square fluctuations in total energy */
+ double k_sum; /* sum of kinetic energy */
+ double v_sum; /* sum of potential energy */
+ double k_mean; /* average of kinetic energy */
+ double v_mean; /* average of potential energy */
+ double k2_sum; /* sum of kinetic energy squared */
+ double v2_sum; /* sum of potential energy squared */
+ double k2_mean; /* average of kinetic energy squared */
+ double v2_mean; /* average of potential energy squared */
+ double dk2_mean; /* mean square kinetic energy fluctuations */
+ double dv2_mean; /* mean square potential energy fluctuations */
/* response functions */
double c_v_nve; /* constant volume heat capacity (nve) */
int destroy_atoms(t_moldyn *moldyn);
int thermal_init(t_moldyn *moldyn,u8 equi_init);
+double total_mass_calc(t_moldyn *moldyn);
double temperature_calc(t_moldyn *moldyn);
double get_temperature(t_moldyn *moldyn);
int scale_velocity(t_moldyn *moldyn,u8 equi_init);
double pressure_calc(t_moldyn *moldyn);
+int energy_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 scale_volume(t_moldyn *moldyn);
int moldyn_bc_check(t_moldyn *moldyn);
int get_line(int fd,char *line,int max);
-int calc_fluctuations(double start,double end,t_moldyn *moldyn);
-int get_heat_capacity(t_moldyn *moldyn);
#endif