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basic integration method and functions added
[physik/posic.git]
/
moldyn.h
diff --git
a/moldyn.h
b/moldyn.h
index
b43ed8e
..
d94e193
100644
(file)
--- a/
moldyn.h
+++ b/
moldyn.h
@@
-10,6
+10,7
@@
#include "math/math.h"
#include "random/random.h"
#include "math/math.h"
#include "random/random.h"
+//#include "visual/visual.h"
/* datatypes */
/* datatypes */
@@
-29,6
+30,10
@@
typedef struct s_moldyn {
int (*force)(struct s_moldyn *moldyn);
double cutoff_square;
t_3dvec dim;
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;
unsigned char status;
} t_moldyn;
@@
-74,6
+79,10
@@
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 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);
double potential_lennard_jones(t_moldyn *moldyn);
+int force_lennard_jones(t_moldyn *moldyn);
#endif
#endif