X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=18c09c177a1714667e753f970c2a9d2c5d915c3f;hb=155e1cfea83209d09c2a06ae4fb7f5e1652fc00a;hp=de6157c10decf7e8bedb6937488511b41394276b;hpb=4c2140b0f76fb191bdd9b9c2a329877eb0aae531;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index de6157c..18c09c1 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -52,9 +52,9 @@ typedef struct s_atom {
 #define ATOM_ATTR_VA	0x04	/* visualize this atom */
 #define ATOM_ATTR_VB	0x08	/* visualize the bond of this atom */
 
-#define ATOM_ATTR_1BP		0x10	/* single paricle potential */
-#define ATOM_ATTR_2BP		0x20	/* pair potential */
-#define ATOM_ATTR_3BP		0x40	/* 3 body potential */ 
+#define ATOM_ATTR_1BP	0x10	/* single paricle potential */
+#define ATOM_ATTR_2BP	0x20	/* pair potential */
+#define ATOM_ATTR_3BP	0x40	/* 3 body potential */ 
 
 /* cell lists */
 typedef struct s_linkcell {
@@ -314,12 +314,15 @@ typedef struct s_ba {
 #define SCALE_DIRECT			'D'
 
 /*
- * potential related phsical values / constants
- *
+ * usefull constants
  */
 
 #define ONE_THIRD		(1.0/3.0)
 
+/*
+ * element specific defines
+ */
+
 #define C			0x06
 #define LC_C			3.567				/* A */
 #define M_C			12.011				/* amu */
@@ -330,11 +333,6 @@ typedef struct s_ba {
 
 #define LC_3C_SIC		4.3596				/* A */
 
-#define LJ_SIGMA_SI		((0.25*sqrt(3.0)*LC_SI)/1.122462)	/* A */
-//#define LJ_SIGMA_SI		(LC_SI/1.122462)			/* A */
-//#define LJ_SIGMA_SI		(0.5*sqrt(2.0)*LC_SI/1.122462)		/* A */
-#define LJ_EPSILON_SI		(2.1678*EV)				/* NA */
-
 /*
  * lattice types
  */