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40 static char *SRCID_mdebin_h = "$Id$";
46 #ident "@(#) mdebin.h 1.12 2/2/97"
47 #endif /* HAVE_IDENT */
55 int ie,ib,isvir,ifvir,ipres,ivir,isurft,itc,iu,imu,ivcos,ivisc;
56 int nE,nEg,nEc,nTC,nU;
60 extern t_mdebin *init_mdebin(int fp_ene,t_groups *grps,t_atoms *atoms,
61 t_idef *idef,bool bLR,bool BLJLR,bool bBHAM,
62 bool b14,bool bFEP,bool bPcoupl,bool
63 bDispCorr,bool bTriclinic,bool bNoseHoover, t_commrec *cr);
64 /* Initiate MD energy bin and write header to energy file. */
66 extern void upd_mdebin(t_mdebin *md,FILE *fp_dgdl,
67 real tmass,int step,real time,
75 rvec mu_tot, bool bNoseHoover);
77 extern void print_ebin_header(FILE *log,int steps,real time,
78 real lamb,real SAfactor);
80 extern void print_ebin(int fp_ene,bool bEne,bool bDR,
81 FILE *log,int steps,real time,
82 int mode,bool bCompact,
83 t_mdebin *md,t_atoms *atoms);
85 #endif /* _mdebin_h */