X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;f=moldyn.h;h=9493f5fa9a6bea4986149dd1cc10ffae334015b1;hb=9c2172b5fce9688fa6be8d8a30745f9ef0b31419;hp=4203c79e4cd92ffc7cf1da846a1c7d589cd02a46;hpb=88ea16029cc07a837977f737f4536fa3e881dcee;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 4203c79..9493f5f 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -27,10 +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;
 
@@ -376,8 +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);
-int add_atom(t_moldyn *moldyn,int element,double mass,u8 bnum,u8 attr,
+                   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 brand,u8 attr,
              t_3dvec *r,t_3dvec *v);
 int destroy_atoms(t_moldyn *moldyn);
 
@@ -404,6 +408,8 @@ int moldyn_integrate(t_moldyn *moldyn);
 int velocity_verlet(t_moldyn *moldyn);
 
 int potential_force_calc(t_moldyn *moldyn);
+inline int check_per_bound(t_moldyn *moldyn,t_3dvec *a)
+	__attribute__((always_inline));
 int check_per_bound(t_moldyn *moldyn,t_3dvec *a);
 int harmonic_oscillator(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 int lennard_jones(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);