X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=moldyn.h;h=2d1a438b3935b05cc8dfd791a6505b8abf03a093;hp=484c45605529657c396d12fad349dff7f05c24a7;hb=0fbd532d8ddce9848df592ed586ffba439369284;hpb=b776d78d5fe14e550e2b4a51a2b837742ed6f850

diff --git a/moldyn.h b/moldyn.h
index 484c456..2d1a438 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -77,6 +77,7 @@ typedef struct s_moldyn_schedule {
 /* 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 */
@@ -144,12 +145,16 @@ typedef struct s_moldyn {
 	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) */
@@ -403,10 +408,13 @@ int add_atom(t_moldyn *moldyn,int element,double mass,u8 brand,u8 attr,
 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);
@@ -443,7 +451,5 @@ int check_per_bound(t_moldyn *moldyn,t_3dvec *a);
 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