X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=c5fed604ff62dbe2c96ee223c395473666bb04b6;hb=ade81aa2afb15f22e98ed9595ff303d4fedfe122;hp=41b711a8b2516a6d001a584ef51572220f4815a3;hpb=dfbe75140f5a113f898809c529a882034507f6d1;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 41b711a..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 */
@@ -194,12 +194,14 @@ typedef struct s_tersoff_exchange {
 	double d2;
 	double c2d2;
 	double betan;
+	double n_betan;
 
 	u8 run3bp;
+	u8 run2bp_post;
 
 	t_3dvec db_ij;
-	double 3bp_sum1;
-	double 3bp_sum2;
+	double sum1_3bp;
+	double sum2_3bp;
 } t_tersoff_exchange;
 
 /* tersoff multi (2!) potential parameters */
@@ -260,6 +262,8 @@ typedef struct s_tersoff_mult_params {
 #define TRUE				1
 #define FALSE				0
 
+#define ACCEPTABLE_ERROR		1e-15
+
 /*
  *
  * phsical values / constants
@@ -372,6 +376,7 @@ int lennard_jones(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 int tersoff_mult_complete_params(t_tersoff_mult_params *p);
 int tersoff_mult_1bp(t_moldyn *moldyn,t_atom *ai);
 int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+int tersoff_mult_post_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 int tersoff_mult_3bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);
 
 #endif