nur foo ...

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index 69cee96..0dbc1f9 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -146,7 +146,7 @@ typedef struct s_moldyn {
 
        t_random random;        /* random interface */
 
-       int debug;              /* debugging stuff, ignore */
+       double debug;           /* debugging stuff, ignore */
 } t_moldyn;
 
 #define MOLDYN_STAT_PBX                        0x01    /* periodic boudaries in x */
@@ -235,7 +235,7 @@ typedef struct s_tersoff_exchange {
        t_3dvec dzeta_ji;
 } t_tersoff_exchange;
 
-/* tersoff multi (2!) potential parameters */
+/* tersoff mult (2!) potential parameters */
 typedef struct s_tersoff_mult_params {
        double S[2];            /* tersoff cutoff radii */
        double S2[2];           /* tersoff cutoff radii squared */
@@ -290,7 +290,7 @@ typedef struct s_tersoff_mult_params {
 #define KILOGRAM                       (1.0/AMU)               /* amu */
 #define NEWTON (METER*KILOGRAM/(SECOND*SECOND))        /* A amu / fs^2 */
 #define PASCAL (NEWTON/(METER*METER))                  /* N / A^2 */
-#define ATM    (1.0133e5*PASCAL)                       /* N / A^2 */
+#define ATM    ((1.0133e5*PASCAL))                     /* N / A^2 */
 
 #define MOLDYN_TEMP                    273.0
 #define MOLDYN_TAU                     1.0
@@ -330,7 +330,8 @@ typedef struct s_tersoff_mult_params {
 #define LC_SI                  (0.543105e-9*METER)             /* A */
 #define M_SI                   28.08553                        /* amu */
 
-#define LJ_SIGMA_SI            ((0.25*sqrt(3.0)*LC_SI)/1.122462)       /* 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_EPSILON_SI          (2.1678*EV)                             /* NA */
 
 #define TM_R_SI                        (2.7e-10*METER)                 /* A */