X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=6fda9ceef79e9853c0967c31004a59240e83c820;hb=452a348351ae8a2255809918a05683d2510655ce;hp=c3b8c6b2ca9206d98e6ae944737a70e1ff675274;hpb=d691728d68773335200ea15374c9155abc3fe3e2;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index c3b8c6b..6fda9ce 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -58,6 +58,12 @@ typedef struct s_atom {
 
 #define DEFAULT_ATOM_ATTR	0x74	// 1,2,3 body interaction + visualize
 
+/* special list structure for low mem approach */
+typedef struct s_lowmem_list {
+	int *head;
+	int *list;
+} t_lowmem_list;
+
 /* cell lists */
 typedef struct s_linkcell {
 	int nx,ny,nz;		/* amount of cells in x, y and z direction */
@@ -66,6 +72,8 @@ typedef struct s_linkcell {
 	double x,y,z;		/* the actual cell lengthes */
 #ifdef STATIC_LISTS
 	int **subcell;		/* pointer to the cell lists */
+#elif LOWMEM_LISTS
+	t_lowmem_list *subcell; /* low mem approach list */
 #else
 	t_list *subcell;	/* pointer to the cell lists */
 #endif
@@ -109,8 +117,12 @@ typedef struct s_moldyn {
 	int (*func3b_j1)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 	int (*func3b_j2)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 	int (*func3b_j3)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+#ifdef PTHREADS
+	void *(*func3b_k1)(void *ptr);
+#else
 	int (*func3b_k1)(struct s_moldyn *moldyn,
 	                 t_atom *ai,t_atom *aj,t_atom *ak,u8 bck);
+#endif
 	int (*func3b_k2)(struct s_moldyn *moldyn,
 	                 t_atom *ai,t_atom *aj,t_atom *ak,u8 bck);
 	void *pot_params;
@@ -424,6 +436,8 @@ 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);
+#elif LOWMEM_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
@@ -453,6 +467,10 @@ int moldyn_load(t_moldyn *moldyn);
 int process_2b_bonds(t_moldyn *moldyn,void *data,
                      int (*process)(t_moldyn *moldyn,t_atom *itom,t_atom *jtom,
                                     void *data,u8 bc));
+int process_neighbours(t_moldyn *moldyn,void *data,t_atom *atom,
+                       int (*process)(t_moldyn *moldyn,t_atom *atom,t_atom *natom,
+                                      void *data,u8 bc));
+
 int get_line(int fd,char *line,int max);
 
 int pair_correlation_init(t_moldyn *moldyn,double dr);
@@ -467,7 +485,11 @@ int bond_analyze(t_moldyn *moldyn,double *quality);
 int visual_init(t_moldyn *moldyn,char *filebase);
 int visual_bonds_process(t_moldyn *moldyn,t_atom *itom,t_atom *jtom,
                          void *data,u8 bc);
+#ifdef PTHREADS
+void *visual_atoms(void *ptr);
+#else
 int visual_atoms(t_moldyn *moldyn);
+#endif
 
 int fpu_set_rtd(void);