X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=5a10197199f678df1670ce62fc33868a3382bad4;hb=32377cc471f36b75710e620289e62284c28b4c76;hp=a7a81e9778d0be025acc79d8f2f7f57f9a1e4788;hpb=dff2917d22ed07707d222bc10fab7370356699dc;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index a7a81e9..5a10197 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -62,10 +62,16 @@ typedef struct s_linkcell {
 	int cells;		/* total amount of cells */
 	double len;		/* prefered cell edge length */
 	double x,y,z;		/* the actual cell lengthes */
+#ifdef STATIC_LISTS
+	int **subcell;		/* pointer to the cell lists */
+#else
 	t_list *subcell;	/* pointer to the cell lists */
+#endif
 	int dnlc;		/* direct neighbour lists counter */
 } t_linkcell;
 
+#define MAX_ATOMS_PER_LIST	20
+
 /* moldyn schedule structure */
 typedef struct s_moldyn_schedule {
 	int count;
@@ -438,7 +444,8 @@ 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 average_reset(t_moldyn *moldyn);
+int average_and_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);
@@ -454,7 +461,11 @@ double estimate_time_step(t_moldyn *moldyn,double nn_dist);
 
 int link_cell_init(t_moldyn *moldyn,u8 vol);
 int link_cell_update(t_moldyn *moldyn);
+#ifdef STATIC_LISTS
+int link_cell_neighbour_index(t_moldyn *moldyn,int i,int j,int k,int **cell);
+#else
 int link_cell_neighbour_index(t_moldyn *moldyn,int i,int j,int k,t_list *cell);
+#endif
 int link_cell_shutdown(t_moldyn *moldyn);
 
 typedef int (*set_hook)(void *,void *);