X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=31794c898f2eed1e5faf5b4d0146a07892af706b;hb=b4628acf6967b179451bd36f74c2ba312590ecbf;hp=cd7c5d02b890b6fbe3374cce2de1ee05d3559e89;hpb=1bcee27b60522025d3f43ad02347c413f6030698;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index cd7c5d0..31794c8 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
@@ -352,6 +360,13 @@ typedef struct s_vb {
 #define FCC			0x02
 #define DIAMOND			0x04
 #define ZINCBLENDE		0x08
+#define NONE			0x80
+
+/*
+ * more includes
+ */
+
+//#include "pse.h"
 
 /*
  *
@@ -417,6 +432,8 @@ 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
@@ -446,6 +463,10 @@ 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);
@@ -460,7 +481,13 @@ 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);
 
 #endif