float-store bugfix (unstatisfying!) + slightly new design of sic.c

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index 83414dd..2290743 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -49,6 +49,8 @@ typedef struct s_atom {
 
 #define ATOM_ATTR_FP   0x01    /* fixed position (bulk material) */
 #define ATOM_ATTR_HB   0x02    /* coupled to heat bath (velocity scaling) */
+#define ATOM_ATTR_VA   0x04    /* visualize this atom */
+#define ATOM_ATTR_VB   0x08    /* visualize the bond of this atom */
 
 #define ATOM_ATTR_1BP          0x10    /* single paricle potential */
 #define ATOM_ATTR_2BP          0x20    /* pair potential */
@@ -60,10 +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;
@@ -109,6 +117,7 @@ typedef struct s_moldyn {
        double cutoff;          /* cutoff radius */
        double cutoff_square;   /* square of the cutoff radius */
        double nnd;             /* nearest neighbour distance (optional) */
+       double bondlen[3];      /* bond lengthes (only 2 atomic systems) */
 
        t_linkcell lc;          /* linked cell list interface */
 
@@ -395,6 +404,7 @@ int moldyn_shutdown(t_moldyn *moldyn);
 
 int set_int_alg(t_moldyn *moldyn,u8 algo);
 int set_cutoff(t_moldyn *moldyn,double cutoff);
+int set_bondlen(t_moldyn *moldyn,double b0,double b1,double bm);
 int set_temperature(t_moldyn *moldyn,double t_ref);
 int set_pressure(t_moldyn *moldyn,double p_ref);
 int set_pt_scale(t_moldyn *moldyn,u8 ptype,double ptc,u8 ttype,double ttc);
@@ -450,7 +460,11 @@ 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 *);
@@ -471,10 +485,15 @@ 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 visual_init(t_visual *v,char *filebase);
-int visual_atoms(t_visual *v,double time,t_atom *atom,int n);
+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);
 
 #endif