X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=moldyn.h;h=a595585981d95ffac6742251bc9021c0ecb23849;hp=51ad482180fa44ff290109c0118dcb09b0185c09;hb=20409ee0c545235c9246edde2d3cda5de0ddabde;hpb=5db010c4414a56e61298c7a42c7b7ca7ca46d40e

diff --git a/moldyn.h b/moldyn.h
index 51ad482..a595585 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 */
@@ -410,11 +412,11 @@ 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);