double tau_square; /* delta t squared */
int total_steps; /* total steps */
+ /* energy */
double energy; /* potential energy */
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 */
+
+ /* response functions */
+ double c_v_nve; /* constant volume heat capacity (nve) */
+ double c_v_nvt; /* constant volume heat capacity (nvt) */
+
char vlsdir[128]; /* visualization/log/save directory */
t_visual vis; /* visualization interface structure */
u8 vlsprop; /* log/vis/save properties */
#define PASCAL (NEWTON/(METER*METER)) /* N / A^2 */
#define BAR ((1.0e5*PASCAL)) /* N / A^2 */
#define K_BOLTZMANN (1.380650524e-23*METER*NEWTON) /* NA/K */
+#define K_B2 (K_BOLTZMANN*K_BOLTZMANN) /* (NA)^2/K^2 */
#define EV (1.6021765314e-19*METER*NEWTON) /* NA */
+#define JOULE (NEWTON*METER) /* NA */
#define MOLDYN_TEMP 273.0
#define MOLDYN_TAU 1.0
int moldyn_bc_check(t_moldyn *moldyn);
-int read_line(int fd,char *line);
-int calc_fluctuations(double start,double end,char *file);
+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