added fluctuation calc code

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index 2d1a438..868db62 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -102,6 +102,8 @@ typedef struct s_moldyn {
 
        t_linkcell lc;          /* linked cell list interface */
 
+       int mean_skip;          /* amount of steps without average calc */
+
        double t_ref;           /* reference temperature */
        double t;               /* actual temperature */
        double t_sum;           /* sum over all t */
@@ -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_mean_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);