increased relaxation steps + introduced average reset + added critical

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index 2d4ca48..5a10197 100644 (file)
--- 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 *);
@@ -475,8 +486,13 @@ int check_per_bound(t_moldyn *moldyn,t_3dvec *a);
 
 int moldyn_bc_check(t_moldyn *moldyn);
 
+int moldyn_read_save_file(t_moldyn *moldyn,char *file);
+int moldyn_load(t_moldyn *moldyn);
 int get_line(int fd,char *line,int max);
 
+int pair_correlation_init(t_moldyn *moldyn,double dr);
+int calculate_pair_correlation(t_moldyn *moldyn,double dr,void *ptr);
+
 int visual_init(t_moldyn *moldyn,char *filebase);
 int visual_atoms(t_moldyn *moldyn);