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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_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 {
/* cell lists */
typedef struct s_linkcell {
@@
-314,12
+314,15
@@
typedef struct s_ba {
#define SCALE_DIRECT 'D'
/*
#define SCALE_DIRECT 'D'
/*
- * potential related phsical values / constants
- *
+ * usefull constants
*/
#define ONE_THIRD (1.0/3.0)
*/
#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 */
#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 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
*/
/*
* lattice types
*/