X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=0dbc1f96a91981ef7908297568279f948d497fb7;hb=c0ddf2bdd8067456f39f6b63fe2261624ebde6b7;hp=7329099471555c62dfc7aec3fe37d2be387be34d;hpb=f3e4193447ac49a8953515910d4b4e6ce2c7608b;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 7329099..0dbc1f9 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -12,8 +12,6 @@
 #include "random/random.h"
 #include "list/list.h"
 
-#include "report/report.h"
-
 /*
  * 
  * datatypes
@@ -148,7 +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 */
@@ -237,7 +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 */
@@ -292,7 +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
@@ -332,7 +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 */