basic integration method and functions added

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index f515f41..d94e193 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -10,6 +10,7 @@
 
 #include "math/math.h"
 #include "random/random.h"
+//#include "visual/visual.h"
 
 /* datatypes */
 
@@ -29,6 +30,10 @@ typedef struct s_moldyn {
        int (*force)(struct s_moldyn *moldyn);
        double cutoff_square;
        t_3dvec dim;
+       int (*integrate)(struct s_moldyn *moldyn);
+       int time_steps;
+       double tau;
+       void *visual;
        unsigned char status;
 } t_moldyn;
 
@@ -74,6 +79,9 @@ double get_e_pot(t_moldyn *moldyn);
 double get_total_energy(t_moldyn *moldyn);
 t_3dvec get_total_p(t_atom *atom,int count);
 
+int moldyn_integrate(t_moldyn *moldyn);
+int velocity_verlet(t_moldyn *moldyn);
+
 double potential_lennard_jones(t_moldyn *moldyn);
 int force_lennard_jones(t_moldyn *moldyn);