+
+ int count; /* total amount of atoms */
+ t_atom *atom; /* pointer to the atoms */
+
+ t_3dvec dim; /* dimensions of the simulation volume */
+
+ /* potential force function pointer and parameters */
+ int (*pf_func1b)(struct s_moldyn *,t_atom *);
+ int (*pf_func2b)(struct s_moldyn *,t_atom *,t_atom *);
+ int (*pf_func3b)(struct s_moldyn *,t_atom *,t_atom *,t_atom *);
+ //int (*potential_force_function)(struct s_moldyn *moldyn);
+ void *pot_params; /* parameters describing the potential */
+
+ double cutoff; /* cutoff radius */
+ double cutoff_square; /* square of the cutoff radius */
+
+ t_linkcell lc; /* linked cell method */
+
+ double t; /* temperature */
+
+ /* integration function pointer */
+ int (*integrate)(struct s_moldyn *moldyn);
+ int time_steps; /* amount of iterations */
+ double tau; /* delta t */
+ double tau_square; /* delta t squared */
+
+ double energy; /* energy */
+
+ t_visual vis; /* visualization/log/save interface structure */
+ unsigned char lvstat; /* log & vis properties */
+ unsigned int ewrite; /* how often to log energy */
+ char efb[64]; /* energy log filename */
+ int efd; /* fd for energy log */
+ unsigned int mwrite; /* how often to log momentum */
+ char mfb[64]; /* momentum log filename */
+ int mfd; /* fd for momentum log */
+ unsigned int vwrite; /* how often to visualize atom information */
+ char vfb[64]; /* visualization file name base */
+ void *visual; /* pointer (hack!) */
+ unsigned int swrite; /* how often to create a save file */
+
+ unsigned char status; /* general moldyn properties */
+
+ t_random random; /* random interface */