X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;f=moldyn.h;h=13f4e9b91a0cfe267a19fc3a5948da208305921a;hb=fd4ecbff76b2e4fc70ca88e64fb76c85fa953888;hp=a595585981d95ffac6742251bc9021c0ecb23849;hpb=20409ee0c545235c9246edde2d3cda5de0ddabde;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index a595585..13f4e9b 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -78,6 +78,9 @@ typedef struct s_moldyn_schedule {
 
 /* moldyn main structure */
 typedef struct s_moldyn {
+	int argc;		/* number of arguments */
+	char **args;		/* pointer to arguments */
+
 	int count;		/* total amount of atoms */
 	double mass;		/* total system mass */
 	t_atom *atom;		/* pointer to the atoms */
@@ -350,7 +353,7 @@ typedef struct s_moldyn {
 #define ALBE_LC_C		3.566
 
 #define ALBE_R_SIC		(2.40-0.20)
-#define ALBE_S_SIC		(2.40+0.10)
+#define ALBE_S_SIC		(2.40+0.20)
 #define ALBE_A_SIC		(4.36*EV/0.847)
 #define ALBE_B_SIC		(1.847*4.36*EV/0.847)
 #define ALBE_R0_SIC		1.79