X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=c5fed604ff62dbe2c96ee223c395473666bb04b6;hb=ade81aa2afb15f22e98ed9595ff303d4fedfe122;hp=1145f8a699b36fa5f1a8be3c3815ed203f6a2804;hpb=746278fb5c566b621b70c78b38d8b6c0b4e2677f;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 1145f8a..c5fed60 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -48,7 +48,6 @@ typedef struct s_linkcell {
 	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"
@@ -73,8 +72,7 @@ typedef struct s_moldyn {
 	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);
@@ -128,6 +126,8 @@ typedef struct s_moldyn {
 	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 */
@@ -262,6 +262,8 @@ typedef struct s_tersoff_mult_params {
 #define TRUE				1
 #define FALSE				0
 
+#define ACCEPTABLE_ERROR		1e-15
+
 /*
  *
  * phsical values / constants