double x,y,z; /* the actual cell lengthes */
t_list *subcell; /* pointer to the cell lists */
int dnlc; /* direct neighbour lists counter */
- int countn; /* amount of neighbours */
} t_linkcell;
#include "visual/visual.h"
int (*func1b)(struct s_moldyn *moldyn,t_atom *ai);
void *pot1b_params;
int (*func2b)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
- void (*func2b_post)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,
- u8 bc);
+ int (*func2b_post)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
void *pot2b_params;
int (*func3b)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,
u8 bck);
u8 status; /* general moldyn properties */
t_random random; /* random interface */
+
+ int debug; /* debugging stuff, ignore */
} t_moldyn;
#define MOLDYN_STAT_PBX 0x08 /* periodic boudaries in x */
#define TRUE 1
#define FALSE 0
+#define ACCEPTABLE_ERROR 1e-15
+
/*
*
* phsical values / constants