X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=moldyn.h;h=212db144cd500c9c578b2b842c596999c564067e;hp=868db6267784faa8d684d265e6a976668776f10f;hb=e2c5d8b0eb4ce6faeb48830634eef522dbdb52b0;hpb=d4af1d076a5e811d5c35832e7ea5f720554b295b diff --git a/moldyn.h b/moldyn.h index 868db62..212db14 100644 --- a/moldyn.h +++ b/moldyn.h @@ -102,25 +102,25 @@ typedef struct s_moldyn { t_linkcell lc; /* linked cell list interface */ - int mean_skip; /* amount of steps without average calc */ + int avg_skip; /* amount of steps without average calc */ double t_ref; /* reference temperature */ double t; /* actual temperature */ double t_sum; /* sum over all t */ - double mean_t; /* mean value of t */ + double t_avg; /* average 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 gp_avg; /* average value of gp */ - double mean_v; /* mean of virial */ + double virial_avg; /* average of virial */ double virial_sum; /* sum over all calculated virials */ 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 */ + double p_avg; /* average value of p */ t_3dvec tp; /* thermodynamic pressure dU/dV */ double dv; /* dV for thermodynamic pressure calc */ @@ -149,14 +149,14 @@ typedef struct s_moldyn { /* energy averages & fluctuations */ double k_sum; /* sum of kinetic energy */ double v_sum; /* sum of potential energy */ - double k_mean; /* average of kinetic energy */ - double v_mean; /* average of potential energy */ + double k_avg; /* average of kinetic energy */ + double v_avg; /* average of potential energy */ double k2_sum; /* sum of kinetic energy squared */ double v2_sum; /* sum of potential energy squared */ - double k2_mean; /* average of kinetic energy squared */ - double v2_mean; /* average of potential energy squared */ - double dk2_mean; /* mean square kinetic energy fluctuations */ - double dv2_mean; /* mean square potential energy fluctuations */ + double k2_avg; /* average of kinetic energy squared */ + double v2_avg; /* average of potential energy squared */ + double dk2_avg; /* mean square kinetic energy fluctuations */ + double dv2_avg; /* mean square potential energy fluctuations */ /* response functions */ double c_v_nve; /* constant volume heat capacity (nve) */ @@ -395,7 +395,7 @@ int set_potential3b_k1(t_moldyn *moldyn,pf_func3b func); int set_potential3b_k2(t_moldyn *moldyn,pf_func3b func); int set_potential_params(t_moldyn *moldyn,void *params); -int set_mean_skip(t_moldyn *moldyn,int skip); +int set_avg_skip(t_moldyn *moldyn,int skip); int moldyn_set_log_dir(t_moldyn *moldyn,char *dir); int moldyn_set_report(t_moldyn *moldyn,char *author,char *title);