X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=f515f41059e65c1be8910018a063d3bc1ecd685e;hb=4e6604346459a4a8619bfc45f2a4b7dbd925ae86;hp=30c4bf89527b6d023534ca02f2df1845711f70ba;hpb=eceebe3ee412aa8cea3e6a7f0038883707f78460;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 30c4bf8..f515f41 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -21,12 +21,14 @@ typedef struct s_atom {
 	double mass;	/* atom mass */
 } t_atom;
 
-
 typedef struct s_moldyn {
 	int count;
 	t_atom *atom;
-	double (*potential)(void *ptr);
-	int (*force)(struct s_moldyn *moldyn,void *ptr);
+	double (*potential)(struct s_moldyn *moldyn);
+	void *pot_params;
+	int (*force)(struct s_moldyn *moldyn);
+	double cutoff_square;
+	t_3dvec dim;
 	unsigned char status;
 } t_moldyn;
 
@@ -68,8 +70,11 @@ int destroy_lattice(t_atom *atom);
 int thermal_init(t_atom *atom,t_random *random,int count,double t);
 int scale_velocity(t_atom *atom,int count,double t);
 double get_e_kin(t_atom *atom,int count);
+double get_e_pot(t_moldyn *moldyn);
+double get_total_energy(t_moldyn *moldyn);
 t_3dvec get_total_p(t_atom *atom,int count);
 
-double potential_lennard_jones_2(t_moldyn *moldyn,void *ptr);
+double potential_lennard_jones(t_moldyn *moldyn);
+int force_lennard_jones(t_moldyn *moldyn);
 
 #endif