/*
 * $Id: mdebin.h,v 1.26 2004/01/22 12:10:14 lindahl Exp $
 * 
 *                This source code is part of
 * 
 *                 G   R   O   M   A   C   S
 * 
 *          GROningen MAchine for Chemical Simulations
 * 
 *                        VERSION 3.2.0
 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
 * Copyright (c) 2001-2004, The GROMACS development team,
 * check out http://www.gromacs.org for more information.

 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU General Public License
 * as published by the Free Software Foundation; either version 2
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#ifndef _mdebin_h
#define _mdebin_h

#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

#include "typedefs.h"
#include "sysstuff.h"
#include "ebin.h"
#include "enxio.h"

typedef struct {
  t_ebin *ebin;
  int    ie,ib,isvir,ifvir,ipres,ivir,isurft,ipc,itemp,itc,iu,imu,ivcos,ivisc;
  int    nE,nEg,nEc,nTC,nU;
  int    *igrp;
} t_mdebin;

extern t_mdebin *init_mdebin(int fp_ene,t_groups *grps,t_atoms *atoms,
			     t_idef *idef,bool bLR,bool BLJLR,bool bBHAM,
			     bool b14,bool bFEP,int epcoupl,bool
			     bDispCorr,bool bTriclinic,int etcoupl,
			     t_commrec *cr);
/* Initiate MD energy bin and write header to energy file. */

extern void upd_mdebin(t_mdebin *md,FILE *fp_dgdl,
		       real tmass,int step,real time,
		       real ener[],
		       t_state *state,
		       matrix  lastbox,
		       tensor svir,
		       tensor fvir,
		       tensor vir,
		       tensor pres,
		       t_groups *grps,
		       rvec mu_tot);
     
extern void print_ebin_header(FILE *log,int steps,real time,real lamb);

extern void print_ebin(int fp_ene,bool bEne,bool bDR,bool bOR,bool bDihR,
		       FILE *log,int steps,real time,
		       int mode,bool bCompact,
		       t_mdebin *md,t_fcdata *fcd,t_atoms *atoms, t_grpopts *opts);

#endif	/* _mdebin_h */

