X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;f=moldyn.h;h=13f4e9b91a0cfe267a19fc3a5948da208305921a;hb=d0d09d054c7c358847f366d842919d074788eb00;hp=51ad482180fa44ff290109c0118dcb09b0185c09;hpb=998262afd7a8593832a8cbb80f02c0eb42a493ff;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 51ad482..13f4e9b 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -33,11 +33,13 @@ typedef struct s_virial {
 
 /* the atom of the md simulation */
 typedef struct s_atom {
+	t_3dvec r_0;		/* initial position */
 	t_3dvec r;		/* position */
 	t_3dvec v;		/* velocity */
 	t_3dvec f;		/* force */
 	t_virial virial;	/* virial */
 	double e;		/* site energy */
+	double ekin;		/* kinetic energy */
 	int element;		/* number of element in pse */
 	double mass;		/* atom mass */
 	u8 brand;		/* brand id */
@@ -76,6 +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 */
@@ -348,7 +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
@@ -410,11 +415,11 @@ int moldyn_log_shutdown(t_moldyn *moldyn);
 
 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 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);
-int add_atom(t_moldyn *moldyn,int element,double mass,u8 brand,u8 attr,
-             t_3dvec *r,t_3dvec *v);
 int destroy_atoms(t_moldyn *moldyn);
 
 int thermal_init(t_moldyn *moldyn,u8 equi_init);