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/*
* $Id: mdebin.h,v 1.28 2005/05/24 12:12:44 hess 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
* of the License, or (at your option) any later version.
*
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version control is crucial -
* bugs must be traceable. We will be happy to consider code for
* inclusion in the official distribution, but derived work must not
* be called official GROMACS. Details are found in the README & COPYING
* files - if they are missing, get the official version at www.gromacs.org.
*
* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
*
* For more info, check our website at http://www.gromacs.org
*
* And Hey:
* Gromacs Runs On Most of All Computer Systems
*/
#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,
const t_groups *grps,const t_atoms *atoms,
const t_idef *idef,const t_inputrec *ir,
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 step,int nsteps,real time,
int mode,bool bCompact,
t_mdebin *md,t_fcdata *fcd,t_atoms *atoms, t_grpopts *opts);
#endif /* _mdebin_h */
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