4 * This source code is part of
8 * GROningen MAchine for Chemical Simulations
12 * Copyright (c) 1991-1999
13 * BIOSON Research Institute, Dept. of Biophysical Chemistry
14 * University of Groningen, The Netherlands
17 * GROMACS: A message-passing parallel molecular dynamics implementation
18 * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
19 * Comp. Phys. Comm. 91, 43-56 (1995)
21 * Also check out our WWW page:
22 * http://md.chem.rug.nl/~gmx
27 * Good ROcking Metal Altar for Chronical Sinners
33 static char *SRCID_mdebin_h = "$Id$";
40 #ident "@(#) mdebin.h 1.12 2/2/97"
41 #endif /* HAVE_IDENT */
49 int ie,ib,isvir,ifvir,ipres,ivir,isurft,itc,iu,imu,ivcos,ivisc;
50 int nE,nEg,nEc,nTC,nU;
54 extern t_mdebin *init_mdebin(int fp_ene,t_groups *grps,t_atoms *atoms,
55 t_idef *idef,bool bLR,bool BLJLR,bool bBHAM,
56 bool b14,bool bFEP,bool bPcoupl,bool
57 bDispCorr,bool bTriclinic,bool bNoseHoover, t_commrec *cr);
58 /* Initiate MD energy bin and write header to energy file. */
60 extern void upd_mdebin(t_mdebin *md,FILE *fp_dgdl,
61 real tmass,int step,real time,
69 rvec mu_tot, bool bNoseHoover);
71 extern void print_ebin_header(FILE *log,int steps,real time,
72 real lamb,real SAfactor);
74 extern void print_ebin(int fp_ene,bool bEne,bool bDR,
75 FILE *log,int steps,real time,
76 int mode,bool bCompact,
77 t_mdebin *md,t_atoms *atoms);
79 #endif /* _mdebin_h */