X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=0078990599926a33780af3a34c85643760556316;hb=97f4b6d802dc13e511f30adbaa25a7892289b0ff;hp=a595585981d95ffac6742251bc9021c0ecb23849;hpb=20409ee0c545235c9246edde2d3cda5de0ddabde;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index a595585..0078990 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 */
@@ -324,7 +327,7 @@ typedef struct s_moldyn {
 #define ALBE_R_SI		(2.82-0.14)
 #define ALBE_S_SI		(2.82+0.14)
 #define ALBE_A_SI		(3.24*EV/0.842)
-#define ALBE_B_SI		(1.842*3.24*EV/0.842)
+#define ALBE_B_SI		(-1.842*3.24*EV/0.842)
 #define ALBE_R0_SI		2.232
 #define ALBE_LAMBDA_SI		(1.4761*sqrt(2.0*1.842))
 #define ALBE_MU_SI		(1.4761*sqrt(2.0/1.842))
@@ -338,7 +341,7 @@ typedef struct s_moldyn {
 #define ALBE_R_C		(2.00-0.15)
 #define ALBE_S_C		(2.00+0.15)
 #define ALBE_A_C		(6.00*EV/1.167)
-#define ALBE_B_C		(2.167*6.00*EV/1.167)
+#define ALBE_B_C		(-2.167*6.00*EV/1.167)
 #define ALBE_R0_C		1.4276
 #define ALBE_LAMBDA_C		(2.0099*sqrt(2.0*2.167))
 #define ALBE_MU_C		(2.0099*sqrt(2.0/2.167))
@@ -350,9 +353,9 @@ 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_B_SIC		(-1.847*4.36*EV/0.847)
 #define ALBE_R0_SIC		1.79
 #define ALBE_LAMBDA_SIC		(1.6991*sqrt(2.0*1.847))
 #define ALBE_MU_SIC		(1.6991*sqrt(2.0/1.847))
@@ -414,6 +417,7 @@ int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
                    u8 attr,u8 brand,int a,int b,int c,t_3dvec *origin);
 int add_atom(t_moldyn *moldyn,int element,double mass,u8 brand,u8 attr,
              t_3dvec *r,t_3dvec *v);
+int del_atom(t_moldyn *moldyn,int tag);
 int cubic_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin);
 int fcc_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin);
 int diamond_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin);