need sleep, continue debugging soon!

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index 09471a1..c5fed60 100644 (file)
--- 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 */
@@ -197,6 +197,7 @@ typedef struct s_tersoff_exchange {
        double n_betan;
 
        u8 run3bp;
+       u8 run2bp_post;
 
        t_3dvec db_ij;
        double sum1_3bp;
@@ -261,6 +262,8 @@ typedef struct s_tersoff_mult_params {
 #define TRUE                           1
 #define FALSE                          0
 
+#define ACCEPTABLE_ERROR               1e-15
+
 /*
  *
  * phsical values / constants