X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=51ad482180fa44ff290109c0118dcb09b0185c09;hb=refs%2Fheads%2Forigin;hp=868db6267784faa8d684d265e6a976668776f10f;hpb=25c22fe95e80365056c6a7fadc548119360ca8ce;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 868db62..51ad482 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -102,25 +102,31 @@ typedef struct s_moldyn {
 
 	t_linkcell lc;		/* linked cell list interface */
 
-	int mean_skip;		/* amount of steps without average calc */
+	int avg_skip;		/* amount of steps without average calc */
 
 	double t_ref;		/* reference temperature */
 	double t;		/* actual temperature */
 	double t_sum;		/* sum over all t */
-	double mean_t;		/* mean value of t */
+	double t_avg;		/* average value of t */
+
+	t_virial gvir;		/* global virial (absolute coordinates) */
+	double gv;
+	double gv_sum;
+	double gv_avg;
 
-	t_virial virial;	/* global virial (absolute coordinates) */
 	double gp;		/* pressure computed from global virial */
 	double gp_sum;		/* sum over all gp */
-	double mean_gp;		/* mean value of gp */
+	double gp_avg;		/* average value of gp */
 
-	double mean_v;		/* mean of virial */
+	double virial;		/* actual virial */
 	double virial_sum;	/* sum over all calculated virials */
+	double virial_avg;	/* average of virial */
 
 	double p_ref;		/* reference pressure */
 	double p;		/* actual pressure (computed by virial) */
 	double p_sum;		/* sum over all p */
-	double mean_p;		/* mean value of p */
+	double p_avg;		/* average value of p */
+
 	t_3dvec tp;		/* thermodynamic pressure dU/dV */
 	double dv;		/* dV for thermodynamic pressure calc */
 
@@ -149,14 +155,14 @@ typedef struct s_moldyn {
 	/* energy averages & fluctuations */
 	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 k_avg;		/* average of kinetic energy */
+	double v_avg;		/* 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 */
+	double k2_avg;		/* average of kinetic energy squared */
+	double v2_avg;		/* average of potential energy squared */
+	double dk2_avg;		/* mean square kinetic energy fluctuations */
+	double dv2_avg;		/* mean square potential energy fluctuations */
 	
 	/* response functions */
 	double c_v_nve;		/* constant volume heat capacity (nve) */
@@ -395,7 +401,7 @@ int set_potential3b_k1(t_moldyn *moldyn,pf_func3b func);
 int set_potential3b_k2(t_moldyn *moldyn,pf_func3b func);
 int set_potential_params(t_moldyn *moldyn,void *params);
 
-int set_mean_skip(t_moldyn *moldyn,int skip);
+int set_avg_skip(t_moldyn *moldyn,int skip);
 
 int moldyn_set_log_dir(t_moldyn *moldyn,char *dir);
 int moldyn_set_report(t_moldyn *moldyn,char *author,char *title);
@@ -416,6 +422,7 @@ 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 virial_sum(t_moldyn *moldyn);
 double pressure_calc(t_moldyn *moldyn);
 int energy_fluctuation_calc(t_moldyn *moldyn);
 int get_heat_capacity(t_moldyn *moldyn);