+ double t_ref; /* reference temperature */
+ double t; /* actual temperature */
+ double t_sum; /* sum over all t */
+ double mean_t; /* mean value of t */
+
+ 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 */