X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=212db144cd500c9c578b2b842c596999c564067e;hb=e2c5d8b0eb4ce6faeb48830634eef522dbdb52b0;hp=2d1a438b3935b05cc8dfd791a6505b8abf03a093;hpb=0fbd532d8ddce9848df592ed586ffba439369284;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 2d1a438..212db14 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -102,23 +102,25 @@ typedef struct s_moldyn {
 
 	t_linkcell lc;		/* linked cell list interface */
 
+	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 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_avg;	/* average of virial */
 	double virial_sum;	/* sum over all calculated virials */
 
 	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 */
 
@@ -147,14 +149,14 @@ 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) */
@@ -309,7 +311,7 @@ typedef struct s_moldyn {
 
 #define TM_CHI_SIC		0.9776
 
-#define TM_LC_3C_SIC		(0.432e-9*METER)		/* A */
+#define TM_LC_SIC		4.32				/* A */
 
 #define ALBE_R_SI		(2.82-0.14)
 #define ALBE_S_SI		(2.82+0.14)
@@ -323,7 +325,7 @@ typedef struct s_moldyn {
 #define ALBE_D_SI		0.81472
 #define ALBE_H_SI		0.259
 
-#define LC_SI_ALBE		5.429
+#define ALBE_LC_SI		5.429
 
 #define ALBE_R_C		(2.00-0.15)
 #define ALBE_S_C		(2.00+0.15)
@@ -337,7 +339,7 @@ typedef struct s_moldyn {
 #define ALBE_D_C		6.28433
 #define ALBE_H_C		0.5556
 
-#define LC_C_ALBE		3.566
+#define ALBE_LC_C		3.566
 
 #define ALBE_R_SIC		(2.40-0.20)
 #define ALBE_S_SIC		(2.40+0.10)
@@ -351,7 +353,7 @@ typedef struct s_moldyn {
 #define ALBE_D_SIC		180.314
 #define ALBE_H_SIC		0.68
 
-#define LC_SIC_ALBE		4.359
+#define ALBE_LC_SIC		4.359
 
 
 /*
@@ -393,6 +395,8 @@ 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_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);
 int moldyn_set_log(t_moldyn *moldyn,u8 type,int timer);