adapted all potential to new scheme + necessary mods to main code

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index de6157c..18c09c1 100644 (file)
--- 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
  */