+ t_virial virial; /* global virial (absolute coordinates) */
+ double gp; /* pressure computed from global virial */
+ double gp_sum; /* sum over all gp */
+ double mean_gp; /* mean value of gp */
+
+ double p_ref; /* reference pressure */
+ double p; /* actual pressure (computed by virial) */
+ double p_sum; /* sum over all p */
+ double mean_p; /* mean value of p */
+ t_3dvec tp; /* thermodynamic pressure dU/dV */
+ double dv; /* dV for thermodynamic pressure calc */
+
+ /* pressure and temperature control (velocity/volume scaling) */
+ /* (t_tc in units of tau, p_tc in units of tau * isoth. compressib.) */
+ unsigned char pt_scale; /* type of p and t scaling */
+ double t_tc; /* t berendsen control time constant */
+ double p_tc; /* p berendsen control time constant */
+
+ /* simulation schedule */
+ t_moldyn_schedule schedule;
+ int current; /* current position in schedule */
+
+ /* integration function pointer */
+ int (*integrate)(struct s_moldyn *moldyn);
+ int time_steps; /* amount of iterations */
+ double tau; /* delta t */
+ double time; /* absolute time */
+ double tau_square; /* delta t squared */
+ int total_steps; /* total steps */
+
+ double energy; /* potential energy */
+ double ekin; /* kinetic energy */
+
+ char vlsdir[128]; /* visualization/log/save directory */
+ t_visual vis; /* visualization interface structure */
+ u8 vlsprop; /* log/vis/save properties */
+ unsigned int ewrite; /* how often to log energy */
+ int efd; /* fd for energy log */
+ unsigned int mwrite; /* how often to log momentum */
+ int mfd; /* fd for momentum log */
+ unsigned int pwrite; /* how often to log pressure */
+ int pfd; /* fd for pressure log */
+ unsigned int twrite; /* how often to log temperature */
+ int tfd; /* fd for temperature log */
+ unsigned int vwrite; /* how often to visualize atom information */
+ unsigned int swrite; /* how often to create a save file */
+ int rfd; /* report file descriptor */
+ char rtitle[64]; /* report title */
+ char rauthor[64]; /* report author */
+ int epfd; /* energy gnuplot script file descriptor */
+ int ppfd; /* pressure gnuplot script file descriptor */
+ int tpfd; /* temperature gnuplot script file descriptor */
+
+ u8 status; /* general moldyn properties */
+
+ t_random random; /* random interface */
+
+ double debug; /* debugging stuff, ignore */
+} t_moldyn;