X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=moldyn.h;h=484c45605529657c396d12fad349dff7f05c24a7;hp=fc9bce7260062e9d1e4279374c9c1df96d1f7f0e;hb=58fd691b276fbe87593036714f26dbfe7486cbeb;hpb=75f0a0576d76e3d49bd8c6e62ab0a6f5c1ce72ab

diff --git a/moldyn.h b/moldyn.h
index fc9bce7..484c456 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -139,9 +139,22 @@ typedef struct s_moldyn {
 	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 */
@@ -209,7 +222,9 @@ typedef struct s_moldyn {
 #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
@@ -427,7 +442,8 @@ int check_per_bound(t_moldyn *moldyn,t_3dvec *a);
 
 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