X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=32025fd39a687306a0cb7edb9fb93c7301733937;hb=0acbade9c8d1ed354c333955dc2c5575540a9236;hp=b2f7522f1b4b0305ba9d9d243f2eda0b7f18dab8;hpb=9d3e2be6625c7076a7b9243d922195c499e0bf4d;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index b2f7522..32025fd 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"
@@ -127,6 +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 */
@@ -179,7 +180,6 @@ typedef struct s_tersoff_exchange {
 
 	t_3dvec dist_ij;
 	double d_ij;
-	double d_ij2;
 
 	double chi;
 
@@ -199,8 +199,7 @@ typedef struct s_tersoff_exchange {
 	u8 run2bp_post;
 
 	t_3dvec db_ij;
-	double sum1_3bp;
-	double sum2_3bp;
+	double zeta;
 } t_tersoff_exchange;
 
 /* tersoff multi (2!) potential parameters */
@@ -261,6 +260,8 @@ typedef struct s_tersoff_mult_params {
 #define TRUE				1
 #define FALSE				0
 
+#define ACCEPTABLE_ERROR		1e-15
+
 /*
  *
  * phsical values / constants
@@ -281,7 +282,7 @@ typedef struct s_tersoff_mult_params {
 #define LC_SI			0.543105e-9				/* m */
 #define M_SI			(28.085*AMU)				/* kg */
 #define LJ_SIGMA_SI		((0.25*sqrt(3.0)*LC_SI)/1.122462)	/* m */
-#define LJ_EPSILON_SI		(2.1678*1.60e-19)			/* Nm */
+#define LJ_EPSILON_SI		(2.1678*EV)				/* Nm */
 
 #define TM_R_SI			2.7e-10				/* m */
 #define TM_S_SI			3.0e-10				/* m */