actually just bullshit ... (added unique tag -> maybe symmetry)

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index b4f71d6..9493f5f 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -27,11 +27,12 @@ typedef struct s_atom {
        t_3dvec r;              /* position */
        t_3dvec v;              /* velocity */
        t_3dvec f;              /* force */
-       t_3dvec virial;         /* virial */
+       t_3dvec virial;         /* virial (v_xx, v_yy, v_zz) */
        double e;               /* site energy */
        int element;            /* number of element in pse */
        double mass;            /* atom mass */
-       u8 bnum;                /* brand number */
+       u8 brand;               /* brand id */
+       int tag;                /* atom unique id (number of atom) */
        u8 attr;                /* attributes */
 } t_atom;
 
@@ -377,10 +378,10 @@ int moldyn_set_log(t_moldyn *moldyn,u8 type,int timer);
 int moldyn_log_shutdown(t_moldyn *moldyn);
 
 int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
-                   u8 attr,u8 bnum,int a,int b,int c);
+                   u8 attr,u8 brand,int a,int b,int c);
 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 bnum,u8 attr,
+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);